(2S)-1,1-dimethyl-3-methylidene-2-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]cyclohexane

C20H32 — CID 162851588

IUPAC(2S)-1,1-dimethyl-3-methylidene-2-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]cyclohexane
SMILESC=CC(=C)CC/C=C(\C)CC[C@@H]1C(=C)CCCC1(C)C
InChIInChI=1S/C20H32/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7,11,19H,1-2,4,8-10,12-15H2,3,5-6H3/b17-11+/t19-/m1/s1
InChIKeyJYLFEIJIZTXUNT-GTENMVSRSA-N
MW272.48 g/mol
LogP6.62
Rot. Bonds7

About (2S)-1,1-dimethyl-3-methylidene-2-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]cyclohexane

(2S)-1,1-dimethyl-3-methylidene-2-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]cyclohexane (PubChem CID 162851588) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is (2S)-1,1-dimethyl-3-methylidene-2-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]cyclohexane.

Molecular Properties

Compound Name(2S)-1,1-dimethyl-3-methylidene-2-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]cyclohexane
PubChem CID162851588
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name(2S)-1,1-dimethyl-3-methylidene-2-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]cyclohexane
SMILESC=CC(=C)CC/C=C(\C)CC[C@@H]1C(=C)CCCC1(C)C
InChIInChI=1S/C20H32/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7,11,19H,1-2,4,8-10,12-15H2,3,5-6H3/b17-11+/t19-/m1/s1
InChIKeyJYLFEIJIZTXUNT-GTENMVSRSA-N
XLogP6.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S)-1,1-dimethyl-3-methylidene-2-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]cyclohexane with MolForge

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Related Compounds

Alpha-Carotene
CID 6419725
Elemene
CID 12309449
Torulene
CID 5281253
Cyclohexene, 4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-, (3R-trans)-
CID 89316
Axerophthene
CID 5287722
gamma-Carotene
CID 5280791
Ent-pimara-8(14),15-diene
CID 12314280
9beta-Pimara-7,15-diene
CID 10355909
Abieta-7,13-diene
CID 443470
all-trans-alpha-Carotene
CID 4369188
(+)-5-Epi-Aristolochene
CID 5460659
3,7(11)-Eudesmadiene
CID 522296

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1-dimethyl-3-methylidene-2-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]cyclohexane?
The IUPAC name of (2S)-1,1-dimethyl-3-methylidene-2-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]cyclohexane (CID 162851588) is (2S)-1,1-dimethyl-3-methylidene-2-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]cyclohexane.
What is the SMILES notation for (2S)-1,1-dimethyl-3-methylidene-2-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]cyclohexane?
The canonical SMILES for (2S)-1,1-dimethyl-3-methylidene-2-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]cyclohexane is C=CC(=C)CC/C=C(\C)CC[C@@H]1C(=C)CCCC1(C)C.
What is the InChIKey of (2S)-1,1-dimethyl-3-methylidene-2-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]cyclohexane?
The InChIKey is JYLFEIJIZTXUNT-GTENMVSRSA-N. The full InChI is InChI=1S/C20H32/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7,11,19H,1-2,4,8-10,12-15H2,3,5-6H3/b17-11+/t19-/m1/s1.
What are the key properties of (2S)-1,1-dimethyl-3-methylidene-2-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]cyclohexane?
(2S)-1,1-dimethyl-3-methylidene-2-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]cyclohexane has a molecular weight of 272.48 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1-dimethyl-3-methylidene-2-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]cyclohexane is sourced from PubChem (CID 162851588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).