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Synopsis

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Chemistry

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Also known as: Schembl797992, Ndi5001, Ndi-5001, 1,1'-(1,12-dodecanediyl)bis[cyclopropanecarboxylic acid], Cyclopropanecarboxylic acid, 1,1'-(1,12-dodecanediyl)bis-, 1-[12-(1 carboxycyclopropyl)dodecyl]cyclopropane-1-carboxylic acid

Molecular Formula

C₂₀H₃₄O₄

Molecular Weight

338.5 g/mol

InChI Key

KMDNTTRTPDGHSX-UHFFFAOYSA-N

FDA UNII

WJP2HBU8UU

1 2D Structure

NDI-5001

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[12-(1-carboxycyclopropyl)dodecyl]cyclopropane-1-carboxylic acid

2.1.2 InChI

InChI=1S/C20H34O4/c21-17(22)19(13-14-19)11-9-7-5-3-1-2-4-6-8-10-12-20(15-16-20)18(23)24/h1-16H2,(H,21,22)(H,23,24)

2.1.3 InChI Key

KMDNTTRTPDGHSX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC1(CCCCCCCCCCCCC2(CC2)C(=O)O)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

WJP2HBU8UU

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Schembl797992

2. Ndi5001

3. Ndi-5001

4. 1,1'-(1,12-dodecanediyl)bis[cyclopropanecarboxylic Acid]

5. Cyclopropanecarboxylic Acid, 1,1'-(1,12-dodecanediyl)bis-

6. 1-[12-(1 Carboxycyclopropyl)dodecyl]cyclopropane-1-carboxylic Acid

7. 1365571-66-9

2.4 Create Date

2012-04-23

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₃₄O₄
Molecular Weight	338.5 g/mol
XLogP3	6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	15
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	74.6
Heavy Atom Count	24
Formal Charge	0
Complexity	381
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1