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

C29H50 — CID 139627529

IUPAC2-(4-decylcyclohexyl)-5-(4-methylcyclohexyl)cyclohexa-1,3-diene
SMILESCCCCCCCCCCC1CCC(C2=CCC(C3CCC(C)CC3)C=C2)CC1
InChIInChI=1S/C29H50/c1-3-4-5-6-7-8-9-10-11-25-14-18-27(19-15-25)29-22-20-28(21-23-29)26-16-12-24(2)13-17-26/h20,22-28H,3-19,21H2,1-2H3
InChIKeyQOUNWKWVCYWKMP-UHFFFAOYSA-N
MW398.72 g/mol
LogP9.65
Rot. Bonds11

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

2-(4-decylcyclohexyl)-5-(4-methylcyclohexyl)cyclohexa-1,3-diene (PubChem CID 139627529) has the molecular formula C29H50 and a molecular weight of 398.72 g/mol. Its IUPAC name is 2-(4-decylcyclohexyl)-5-(4-methylcyclohexyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(4-decylcyclohexyl)-5-(4-methylcyclohexyl)cyclohexa-1,3-diene
PubChem CID139627529
Molecular FormulaC29H50
Molecular Weight398.72 g/mol
Exact Mass398.39
IUPAC Name2-(4-decylcyclohexyl)-5-(4-methylcyclohexyl)cyclohexa-1,3-diene
SMILESCCCCCCCCCCC1CCC(C2=CCC(C3CCC(C)CC3)C=C2)CC1
InChIInChI=1S/C29H50/c1-3-4-5-6-7-8-9-10-11-25-14-18-27(19-15-25)29-22-20-28(21-23-29)26-16-12-24(2)13-17-26/h20,22-28H,3-19,21H2,1-2H3
InChIKeyQOUNWKWVCYWKMP-UHFFFAOYSA-N
XLogP9.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.72
LogP ≤ 59.65
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
2,5-bis(4-decylcyclohexyl)cyclohexa-1,3-diene
CID 139627557
5-hexyl-2-(4-octylcyclohexyl)cyclohexa-1,3-diene
CID 139627527
2-(4-butylcyclohexyl)-5-methylcyclohexa-1,3-diene
CID 139627561
1-hexyl-4-(4-methylcyclohexyl)cyclohexane
CID 19850428
1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane
CID 54248901
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
1,2,3-trifluoro-5-[4-(4-octylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene
CID 23197826
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-decylcyclohexyl)-5-(4-methylcyclohexyl)cyclohexa-1,3-diene?
The IUPAC name of 2-(4-decylcyclohexyl)-5-(4-methylcyclohexyl)cyclohexa-1,3-diene (CID 139627529) is 2-(4-decylcyclohexyl)-5-(4-methylcyclohexyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(4-decylcyclohexyl)-5-(4-methylcyclohexyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-(4-decylcyclohexyl)-5-(4-methylcyclohexyl)cyclohexa-1,3-diene is CCCCCCCCCCC1CCC(C2=CCC(C3CCC(C)CC3)C=C2)CC1.
What is the InChIKey of 2-(4-decylcyclohexyl)-5-(4-methylcyclohexyl)cyclohexa-1,3-diene?
The InChIKey is QOUNWKWVCYWKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50/c1-3-4-5-6-7-8-9-10-11-25-14-18-27(19-15-25)29-22-20-28(21-23-29)26-16-12-24(2)13-17-26/h20,22-28H,3-19,21H2,1-2H3.
What are the key properties of 2-(4-decylcyclohexyl)-5-(4-methylcyclohexyl)cyclohexa-1,3-diene?
2-(4-decylcyclohexyl)-5-(4-methylcyclohexyl)cyclohexa-1,3-diene has a molecular weight of 398.72 g/mol, XLogP of 9.65, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decylcyclohexyl)-5-(4-methylcyclohexyl)cyclohexa-1,3-diene is sourced from PubChem (CID 139627529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).