1,2-dioctylcyclohexene

C22H42 — CID 54399205

IUPAC1,2-dioctylcyclohexene
SMILESCCCCCCCCC1=C(CCCCCCCC)CCCC1
InChIInChI=1S/C22H42/c1-3-5-7-9-11-13-17-21-19-15-16-20-22(21)18-14-12-10-8-6-4-2/h3-20H2,1-2H3
InChIKeyVMEUYFZPEZWIIV-UHFFFAOYSA-N
MW306.58 g/mol
LogP8.36
Rot. Bonds14

About 1,2-dioctylcyclohexene

1,2-dioctylcyclohexene (PubChem CID 54399205) has the molecular formula C22H42 and a molecular weight of 306.58 g/mol. Its IUPAC name is 1,2-dioctylcyclohexene.

Molecular Properties

Compound Name1,2-dioctylcyclohexene
PubChem CID54399205
Molecular FormulaC22H42
Molecular Weight306.58 g/mol
Exact Mass306.33
IUPAC Name1,2-dioctylcyclohexene
SMILESCCCCCCCCC1=C(CCCCCCCC)CCCC1
InChIInChI=1S/C22H42/c1-3-5-7-9-11-13-17-21-19-15-16-20-22(21)18-14-12-10-8-6-4-2/h3-20H2,1-2H3
InChIKeyVMEUYFZPEZWIIV-UHFFFAOYSA-N
XLogP8.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.58
LogP ≤ 58.36
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-dioctylcyclohexene?
The IUPAC name of 1,2-dioctylcyclohexene (CID 54399205) is 1,2-dioctylcyclohexene.
What is the SMILES notation for 1,2-dioctylcyclohexene?
The canonical SMILES for 1,2-dioctylcyclohexene is CCCCCCCCC1=C(CCCCCCCC)CCCC1.
What is the InChIKey of 1,2-dioctylcyclohexene?
The InChIKey is VMEUYFZPEZWIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42/c1-3-5-7-9-11-13-17-21-19-15-16-20-22(21)18-14-12-10-8-6-4-2/h3-20H2,1-2H3.
What are the key properties of 1,2-dioctylcyclohexene?
1,2-dioctylcyclohexene has a molecular weight of 306.58 g/mol, XLogP of 8.36, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dioctylcyclohexene is sourced from PubChem (CID 54399205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).