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Chemistry

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Also known as: 8008-45-5, 2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;(4r,6r)-1,6-dimethyl-4-propan-2-ylcyclohexene;(2r,4r)-2-methyl-1-methylidene-4-propan-2-ylcyclohexane

Molecular Formula

C₃₂H₅₆

Molecular Weight

440.8 g/mol

InChI Key

LLPXXXJSNSMISE-PHIZCRGKSA-N

1 2D Structure

Absolute Nutmeg

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;(4R,6R)-1,6-dimethyl-4-propan-2-ylcyclohexene;(2R,4R)-2-methyl-1-methylidene-4-propan-2-ylcyclohexane

2.1.2 InChI

InChI=1S/2C11H20.C10H16/c2*1-8(2)11-6-5-9(3)10(4)7-11;1-7-8-4-5-9(6-8)10(7,2)3/h5,8,10-11H,6-7H2,1-4H3;8,10-11H,3,5-7H2,1-2,4H3;8-9H,1,4-6H2,2-3H3/t2*10-,11-;/m11./s1

2.1.3 InChI Key

LLPXXXJSNSMISE-PHIZCRGKSA-N

2.1.4 Canonical SMILES

CC1CC(CCC1=C)C(C)C.CC1CC(CC=C1C)C(C)C.CC1(C2CCC(C2)C1=C)C

2.1.5 Isomeric SMILES

C[C@@H]1C[C@@H](CCC1=C)C(C)C.C[C@@H]1C[C@@H](CC=C1C)C(C)C.CC1(C2CCC(C2)C1=C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 8008-45-5

2. 2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;(4r,6r)-1,6-dimethyl-4-propan-2-ylcyclohexene;(2r,4r)-2-methyl-1-methylidene-4-propan-2-ylcyclohexane

2.3 Create Date

2006-06-06

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₅₆
Molecular Weight	440.8 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	2
Exact Mass	440.438201786 g/mol
Monoisotopic Mass	440.438201786 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	474
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

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