1-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]-4-octylbenzene

C32H50 — CID 19005566

IUPAC1-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]-4-octylbenzene
SMILESCCCCCCCCc1ccc(C2=CCC(C3CCC(CCCCCC)CC3)C=C2)cc1
InChIInChI=1S/C32H50/c1-3-5-7-9-10-12-14-28-17-21-30(22-18-28)32-25-23-31(24-26-32)29-19-15-27(16-20-29)13-11-8-6-4-2/h17-18,21-23,25-27,29,31H,3-16,19-20,24H2,1-2H3
InChIKeyQSQHZPRAEUKYHG-UHFFFAOYSA-N
MW434.75 g/mol
LogP10.33
Rot. Bonds14

About 1-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]-4-octylbenzene

1-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]-4-octylbenzene (PubChem CID 19005566) has the molecular formula C32H50 and a molecular weight of 434.75 g/mol. Its IUPAC name is 1-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]-4-octylbenzene.

Molecular Properties

Compound Name1-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]-4-octylbenzene
PubChem CID19005566
Molecular FormulaC32H50
Molecular Weight434.75 g/mol
Exact Mass434.39
IUPAC Name1-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]-4-octylbenzene
SMILESCCCCCCCCc1ccc(C2=CCC(C3CCC(CCCCCC)CC3)C=C2)cc1
InChIInChI=1S/C32H50/c1-3-5-7-9-10-12-14-28-17-21-30(22-18-28)32-25-23-31(24-26-32)29-19-15-27(16-20-29)13-11-8-6-4-2/h17-18,21-23,25-27,29,31H,3-16,19-20,24H2,1-2H3
InChIKeyQSQHZPRAEUKYHG-UHFFFAOYSA-N
XLogP10.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.75
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-decyl-4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
CID 19005633
1-bromo-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
CID 19005697
1-decoxy-4-[4-(4-octylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
CID 19005373
[4-(4-butylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
CID 19005523
1-[4-(4-butylcyclohexyl)cyclohexa-1,5-dien-1-yl]-4-(trifluoromethoxy)benzene
CID 19005512
1-decyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
CID 19005440
5-(4-octylcyclohexyl)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene
CID 139627532
2,5-bis(4-decylcyclohexyl)cyclohexa-1,3-diene
CID 139627557
1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965894
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
2-(4-decylcyclohexyl)-5-(4-methylcyclohexyl)cyclohexa-1,3-diene
CID 139627529
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]-4-octylbenzene?
The IUPAC name of 1-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]-4-octylbenzene (CID 19005566) is 1-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]-4-octylbenzene.
What is the SMILES notation for 1-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]-4-octylbenzene?
The canonical SMILES for 1-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]-4-octylbenzene is CCCCCCCCc1ccc(C2=CCC(C3CCC(CCCCCC)CC3)C=C2)cc1.
What is the InChIKey of 1-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]-4-octylbenzene?
The InChIKey is QSQHZPRAEUKYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50/c1-3-5-7-9-10-12-14-28-17-21-30(22-18-28)32-25-23-31(24-26-32)29-19-15-27(16-20-29)13-11-8-6-4-2/h17-18,21-23,25-27,29,31H,3-16,19-20,24H2,1-2H3.
What are the key properties of 1-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]-4-octylbenzene?
1-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]-4-octylbenzene has a molecular weight of 434.75 g/mol, XLogP of 10.33, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]-4-octylbenzene is sourced from PubChem (CID 19005566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).