2,5-bis(4-decylcyclohexyl)cyclohexa-1,3-diene

C38H68 — CID 139627557

IUPAC2,5-bis(4-decylcyclohexyl)cyclohexa-1,3-diene
SMILESCCCCCCCCCCC1CCC(C2=CCC(C3CCC(CCCCCCCCCC)CC3)C=C2)CC1
InChIInChI=1S/C38H68/c1-3-5-7-9-11-13-15-17-19-33-21-25-35(26-22-33)37-29-31-38(32-30-37)36-27-23-34(24-28-36)20-18-16-14-12-10-8-6-4-2/h29-31,33-36,38H,3-28,32H2,1-2H3
InChIKeyPSEJNSBCGMUQEC-UHFFFAOYSA-N
MW524.96 g/mol
LogP13.16
Rot. Bonds20

About 2,5-bis(4-decylcyclohexyl)cyclohexa-1,3-diene

2,5-bis(4-decylcyclohexyl)cyclohexa-1,3-diene (PubChem CID 139627557) has the molecular formula C38H68 and a molecular weight of 524.96 g/mol. Its IUPAC name is 2,5-bis(4-decylcyclohexyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2,5-bis(4-decylcyclohexyl)cyclohexa-1,3-diene
PubChem CID139627557
Molecular FormulaC38H68
Molecular Weight524.96 g/mol
Exact Mass524.53
IUPAC Name2,5-bis(4-decylcyclohexyl)cyclohexa-1,3-diene
SMILESCCCCCCCCCCC1CCC(C2=CCC(C3CCC(CCCCCCCCCC)CC3)C=C2)CC1
InChIInChI=1S/C38H68/c1-3-5-7-9-11-13-15-17-19-33-21-25-35(26-22-33)37-29-31-38(32-30-37)36-27-23-34(24-28-36)20-18-16-14-12-10-8-6-4-2/h29-31,33-36,38H,3-28,32H2,1-2H3
InChIKeyPSEJNSBCGMUQEC-UHFFFAOYSA-N
XLogP13.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.96
LogP ≤ 513.16
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

5-(4-octylcyclohexyl)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene
CID 139627532
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 2,5-bis(4-decylcyclohexyl)cyclohexa-1,3-diene?
The IUPAC name of 2,5-bis(4-decylcyclohexyl)cyclohexa-1,3-diene (CID 139627557) is 2,5-bis(4-decylcyclohexyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2,5-bis(4-decylcyclohexyl)cyclohexa-1,3-diene?
The canonical SMILES for 2,5-bis(4-decylcyclohexyl)cyclohexa-1,3-diene is CCCCCCCCCCC1CCC(C2=CCC(C3CCC(CCCCCCCCCC)CC3)C=C2)CC1.
What is the InChIKey of 2,5-bis(4-decylcyclohexyl)cyclohexa-1,3-diene?
The InChIKey is PSEJNSBCGMUQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68/c1-3-5-7-9-11-13-15-17-19-33-21-25-35(26-22-33)37-29-31-38(32-30-37)36-27-23-34(24-28-36)20-18-16-14-12-10-8-6-4-2/h29-31,33-36,38H,3-28,32H2,1-2H3.
What are the key properties of 2,5-bis(4-decylcyclohexyl)cyclohexa-1,3-diene?
2,5-bis(4-decylcyclohexyl)cyclohexa-1,3-diene has a molecular weight of 524.96 g/mol, XLogP of 13.16, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-decylcyclohexyl)cyclohexa-1,3-diene is sourced from PubChem (CID 139627557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).