5-(4-octylcyclohexyl)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene

C31H54 — CID 139627532

IUPAC5-(4-octylcyclohexyl)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene
SMILESCCCCCCCCC1CCC(C2C=CC(C3CCC(CCCCC)CC3)=CC2)CC1
InChIInChI=1S/C31H54/c1-3-5-7-8-9-11-13-27-16-20-29(21-17-27)31-24-22-30(23-25-31)28-18-14-26(15-19-28)12-10-6-4-2/h22-24,26-29,31H,3-21,25H2,1-2H3
InChIKeyMLERNHKJYQSJLG-UHFFFAOYSA-N
MW426.77 g/mol
LogP10.43
Rot. Bonds13

About 5-(4-octylcyclohexyl)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene

5-(4-octylcyclohexyl)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene (PubChem CID 139627532) has the molecular formula C31H54 and a molecular weight of 426.77 g/mol. Its IUPAC name is 5-(4-octylcyclohexyl)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(4-octylcyclohexyl)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene
PubChem CID139627532
Molecular FormulaC31H54
Molecular Weight426.77 g/mol
Exact Mass426.42
IUPAC Name5-(4-octylcyclohexyl)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene
SMILESCCCCCCCCC1CCC(C2C=CC(C3CCC(CCCCC)CC3)=CC2)CC1
InChIInChI=1S/C31H54/c1-3-5-7-8-9-11-13-27-16-20-29(21-17-27)31-24-22-30(23-25-31)28-18-14-26(15-19-28)12-10-6-4-2/h22-24,26-29,31H,3-21,25H2,1-2H3
InChIKeyMLERNHKJYQSJLG-UHFFFAOYSA-N
XLogP10.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.77
LogP ≤ 510.43
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

2,5-bis(4-decylcyclohexyl)cyclohexa-1,3-diene
CID 139627557
2-(4-decylcyclohexyl)-5-(4-methylcyclohexyl)cyclohexa-1,3-diene
CID 139627529
5-hexyl-2-(4-octylcyclohexyl)cyclohexa-1,3-diene
CID 139627527
2-(4-butylcyclohexyl)-5-methylcyclohexa-1,3-diene
CID 139627561
1,2,3-trifluoro-5-[4-(4-octylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene
CID 23197826
1-bromo-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
CID 19005697
2-(4-octylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56624612
1-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]-4-octylbenzene
CID 19005566
1-decoxy-4-[4-(4-octylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
CID 19005373
3,6-bis(4-pentylcyclohexyl)cyclohexene
CID 123223725
[4-(4-butylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
CID 19005523
1-decyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
CID 19005440

Frequently Asked Questions

What is the IUPAC name of 5-(4-octylcyclohexyl)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene?
The IUPAC name of 5-(4-octylcyclohexyl)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene (CID 139627532) is 5-(4-octylcyclohexyl)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-(4-octylcyclohexyl)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-(4-octylcyclohexyl)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene is CCCCCCCCC1CCC(C2C=CC(C3CCC(CCCCC)CC3)=CC2)CC1.
What is the InChIKey of 5-(4-octylcyclohexyl)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene?
The InChIKey is MLERNHKJYQSJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54/c1-3-5-7-8-9-11-13-27-16-20-29(21-17-27)31-24-22-30(23-25-31)28-18-14-26(15-19-28)12-10-6-4-2/h22-24,26-29,31H,3-21,25H2,1-2H3.
What are the key properties of 5-(4-octylcyclohexyl)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene?
5-(4-octylcyclohexyl)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene has a molecular weight of 426.77 g/mol, XLogP of 10.43, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-octylcyclohexyl)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene is sourced from PubChem (CID 139627532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).