1,2-dimethylidenecyclohexane;(1R)-1-[(Z)-hept-4-enyl]-1-methyl-2-prop-2-enylcyclopentane;2-methylbutane

C29H52 — CID 143414229

IUPAC1,2-dimethylidenecyclohexane;(1R)-1-[(Z)-hept-4-enyl]-1-methyl-2-prop-2-enylcyclopentane;2-methylbutane
SMILESC=C1CCCCC1=C.C=CCC1CCC[C@]1(C)CCC/C=C\CC.CCC(C)C
InChIInChI=1S/C16H28.C8H12.C5H12/c1-4-6-7-8-9-13-16(3)14-10-12-15(16)11-5-2;1-7-5-3-4-6-8(7)2;1-4-5(2)3/h5-7,15H,2,4,8-14H2,1,3H3;1-6H2;5H,4H2,1-3H3/b7-6-;;/t15?,16-;;/m0../s1
InChIKeyIVQKBEPLNLRENK-FHFMCYGYSA-N
MW400.74 g/mol
LogP10.23
Rot. Bonds8

About 1,2-dimethylidenecyclohexane;(1R)-1-[(Z)-hept-4-enyl]-1-methyl-2-prop-2-enylcyclopentane;2-methylbutane

1,2-dimethylidenecyclohexane;(1R)-1-[(Z)-hept-4-enyl]-1-methyl-2-prop-2-enylcyclopentane;2-methylbutane (PubChem CID 143414229) has the molecular formula C29H52 and a molecular weight of 400.74 g/mol. Its IUPAC name is 1,2-dimethylidenecyclohexane;(1R)-1-[(Z)-hept-4-enyl]-1-methyl-2-prop-2-enylcyclopentane;2-methylbutane.

Molecular Properties

Compound Name1,2-dimethylidenecyclohexane;(1R)-1-[(Z)-hept-4-enyl]-1-methyl-2-prop-2-enylcyclopentane;2-methylbutane
PubChem CID143414229
Molecular FormulaC29H52
Molecular Weight400.74 g/mol
Exact Mass400.41
IUPAC Name1,2-dimethylidenecyclohexane;(1R)-1-[(Z)-hept-4-enyl]-1-methyl-2-prop-2-enylcyclopentane;2-methylbutane
SMILESC=C1CCCCC1=C.C=CCC1CCC[C@]1(C)CCC/C=C\CC.CCC(C)C
InChIInChI=1S/C16H28.C8H12.C5H12/c1-4-6-7-8-9-13-16(3)14-10-12-15(16)11-5-2;1-7-5-3-4-6-8(7)2;1-4-5(2)3/h5-7,15H,2,4,8-14H2,1,3H3;1-6H2;5H,4H2,1-3H3/b7-6-;;/t15?,16-;;/m0../s1
InChIKeyIVQKBEPLNLRENK-FHFMCYGYSA-N
XLogP10.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.74
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylidenecyclohexane;(1R)-1-[(Z)-hept-4-enyl]-1-methyl-2-prop-2-enylcyclopentane;2-methylbutane?
The IUPAC name of 1,2-dimethylidenecyclohexane;(1R)-1-[(Z)-hept-4-enyl]-1-methyl-2-prop-2-enylcyclopentane;2-methylbutane (CID 143414229) is 1,2-dimethylidenecyclohexane;(1R)-1-[(Z)-hept-4-enyl]-1-methyl-2-prop-2-enylcyclopentane;2-methylbutane.
What is the SMILES notation for 1,2-dimethylidenecyclohexane;(1R)-1-[(Z)-hept-4-enyl]-1-methyl-2-prop-2-enylcyclopentane;2-methylbutane?
The canonical SMILES for 1,2-dimethylidenecyclohexane;(1R)-1-[(Z)-hept-4-enyl]-1-methyl-2-prop-2-enylcyclopentane;2-methylbutane is C=C1CCCCC1=C.C=CCC1CCC[C@]1(C)CCC/C=C\CC.CCC(C)C.
What is the InChIKey of 1,2-dimethylidenecyclohexane;(1R)-1-[(Z)-hept-4-enyl]-1-methyl-2-prop-2-enylcyclopentane;2-methylbutane?
The InChIKey is IVQKBEPLNLRENK-FHFMCYGYSA-N. The full InChI is InChI=1S/C16H28.C8H12.C5H12/c1-4-6-7-8-9-13-16(3)14-10-12-15(16)11-5-2;1-7-5-3-4-6-8(7)2;1-4-5(2)3/h5-7,15H,2,4,8-14H2,1,3H3;1-6H2;5H,4H2,1-3H3/b7-6-;;/t15?,16-;;/m0../s1.
What are the key properties of 1,2-dimethylidenecyclohexane;(1R)-1-[(Z)-hept-4-enyl]-1-methyl-2-prop-2-enylcyclopentane;2-methylbutane?
1,2-dimethylidenecyclohexane;(1R)-1-[(Z)-hept-4-enyl]-1-methyl-2-prop-2-enylcyclopentane;2-methylbutane has a molecular weight of 400.74 g/mol, XLogP of 10.23, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylidenecyclohexane;(1R)-1-[(Z)-hept-4-enyl]-1-methyl-2-prop-2-enylcyclopentane;2-methylbutane is sourced from PubChem (CID 143414229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).