1,2-diheptylcyclohexene

C20H38 — CID 141357659

IUPAC1,2-diheptylcyclohexene
SMILESCCCCCCCC1=C(CCCCCCC)CCCC1
InChIInChI=1S/C20H38/c1-3-5-7-9-11-15-19-17-13-14-18-20(19)16-12-10-8-6-4-2/h3-18H2,1-2H3
InChIKeyDNYXKBBGCNEBHR-UHFFFAOYSA-N
MW278.52 g/mol
LogP7.58
Rot. Bonds12

About 1,2-diheptylcyclohexene

1,2-diheptylcyclohexene (PubChem CID 141357659) has the molecular formula C20H38 and a molecular weight of 278.52 g/mol. Its IUPAC name is 1,2-diheptylcyclohexene.

Molecular Properties

Compound Name1,2-diheptylcyclohexene
PubChem CID141357659
Molecular FormulaC20H38
Molecular Weight278.52 g/mol
Exact Mass278.30
IUPAC Name1,2-diheptylcyclohexene
SMILESCCCCCCCC1=C(CCCCCCC)CCCC1
InChIInChI=1S/C20H38/c1-3-5-7-9-11-15-19-17-13-14-18-20(19)16-12-10-8-6-4-2/h3-18H2,1-2H3
InChIKeyDNYXKBBGCNEBHR-UHFFFAOYSA-N
XLogP7.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.52
LogP ≤ 57.58
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-diheptylcyclohexene?
The IUPAC name of 1,2-diheptylcyclohexene (CID 141357659) is 1,2-diheptylcyclohexene.
What is the SMILES notation for 1,2-diheptylcyclohexene?
The canonical SMILES for 1,2-diheptylcyclohexene is CCCCCCCC1=C(CCCCCCC)CCCC1.
What is the InChIKey of 1,2-diheptylcyclohexene?
The InChIKey is DNYXKBBGCNEBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38/c1-3-5-7-9-11-15-19-17-13-14-18-20(19)16-12-10-8-6-4-2/h3-18H2,1-2H3.
What are the key properties of 1,2-diheptylcyclohexene?
1,2-diheptylcyclohexene has a molecular weight of 278.52 g/mol, XLogP of 7.58, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diheptylcyclohexene is sourced from PubChem (CID 141357659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).