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Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Olive acid, Unii-n06wp8mka2, N06wp8mka2, Einecs 295-376-8, 92044-96-7

Molecular Formula

C₈₈H₁₆₄O₁₀

Molecular Weight

1382.2 g/mol

InChI Key

LHVVWWADJUJFEH-HKNOZQPISA-N

1 2D Structure

Fatty acids, olive-oil

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

hexadecanoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid;octadecanoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;(Z)-octadec-9-enoic acid

2.1.2 InChI

InChI=1S/C18H36O2.C18H34O2.C18H32O2.C18H30O2.C16H32O2/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-17H2,1H3,(H,19,20);9-10H,2-8,11-17H2,1H3,(H,19,20);6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);2-15H2,1H3,(H,17,18)/b;10-9-;7-6-,10-9-;4-3-,7-6-,10-9-;

2.1.3 InChI Key

LHVVWWADJUJFEH-HKNOZQPISA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCC=CCC=CCCCCCCCC(=O)O.CCC=CCC=CCC=CCCCCCCCC(=O)O

2.1.5 Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Olive Acid

2. Unii-n06wp8mka2

3. N06wp8mka2

4. Einecs 295-376-8

5. 92044-96-7

2.3 Create Date

2018-05-13

3 Chemical and Physical Properties

Molecular Formula	C₈₈H₁₆₄O₁₀
Molecular Weight	1382.2 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	72
Exact Mass	1381.23245142 g/mol
Monoisotopic Mass	1381.23245142 g/mol
Topological Polar Surface Area	187 Å²
Heavy Atom Count	98
Formal Charge	0
Complexity	1180
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	6
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	5

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Fatty Acids, Olive-oil

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