5-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]-2-(4-octylcyclohexyl)cyclohexan-1-one

C37H60O — CID 57018883

IUPAC5-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]-2-(4-octylcyclohexyl)cyclohexan-1-one
SMILESCCCCCCCCC1CCC(C2CCC(c3ccc(C4CCC(CC(C)CC)CC4)cc3)CC2=O)CC1
InChIInChI=1S/C37H60O/c1-4-6-7-8-9-10-11-29-12-18-34(19-13-29)36-25-24-35(27-37(36)38)33-22-20-32(21-23-33)31-16-14-30(15-17-31)26-28(3)5-2/h20-23,28-31,34-36H,4-19,24-27H2,1-3H3
InChIKeyIXTMCZWWHFLJMQ-UHFFFAOYSA-N
MW520.89 g/mol
LogP11.41
Rot. Bonds13

About 5-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]-2-(4-octylcyclohexyl)cyclohexan-1-one

5-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]-2-(4-octylcyclohexyl)cyclohexan-1-one (PubChem CID 57018883) has the molecular formula C37H60O and a molecular weight of 520.89 g/mol. Its IUPAC name is 5-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]-2-(4-octylcyclohexyl)cyclohexan-1-one.

Molecular Properties

Compound Name5-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]-2-(4-octylcyclohexyl)cyclohexan-1-one
PubChem CID57018883
Molecular FormulaC37H60O
Molecular Weight520.89 g/mol
Exact Mass520.46
IUPAC Name5-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]-2-(4-octylcyclohexyl)cyclohexan-1-one
SMILESCCCCCCCCC1CCC(C2CCC(c3ccc(C4CCC(CC(C)CC)CC4)cc3)CC2=O)CC1
InChIInChI=1S/C37H60O/c1-4-6-7-8-9-10-11-29-12-18-34(19-13-29)36-25-24-35(27-37(36)38)33-22-20-32(21-23-33)31-16-14-30(15-17-31)26-28(3)5-2/h20-23,28-31,34-36H,4-19,24-27H2,1-3H3
InChIKeyIXTMCZWWHFLJMQ-UHFFFAOYSA-N
XLogP11.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.89
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]-2-(4-octylcyclohexyl)cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2-methylbutyl)cyclohexyl]-4-(4-octylcyclohexyl)benzene
CID 20538355
(4-pentylcyclohexyl) 4-[4-(2-methylbutyl)cyclohexyl]benzoate
CID 23334748
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
1-heptyl-4-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]benzene
CID 20538933
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-ethylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538252
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
4-[4-(4-heptylcyclohexyl)cyclohexyl]phenol
CID 139983091
4-[4-(4-hexylcyclohexyl)cyclohexyl]aniline
CID 70180506
1-(4-decylcyclohexyl)-4-[4-(2-methylbutoxy)phenyl]benzene
CID 20539348
1-(2-methylbutoxy)-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539250

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]-2-(4-octylcyclohexyl)cyclohexan-1-one?
The IUPAC name of 5-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]-2-(4-octylcyclohexyl)cyclohexan-1-one (CID 57018883) is 5-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]-2-(4-octylcyclohexyl)cyclohexan-1-one.
What is the SMILES notation for 5-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]-2-(4-octylcyclohexyl)cyclohexan-1-one?
The canonical SMILES for 5-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]-2-(4-octylcyclohexyl)cyclohexan-1-one is CCCCCCCCC1CCC(C2CCC(c3ccc(C4CCC(CC(C)CC)CC4)cc3)CC2=O)CC1.
What is the InChIKey of 5-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]-2-(4-octylcyclohexyl)cyclohexan-1-one?
The InChIKey is IXTMCZWWHFLJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60O/c1-4-6-7-8-9-10-11-29-12-18-34(19-13-29)36-25-24-35(27-37(36)38)33-22-20-32(21-23-33)31-16-14-30(15-17-31)26-28(3)5-2/h20-23,28-31,34-36H,4-19,24-27H2,1-3H3.
What are the key properties of 5-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]-2-(4-octylcyclohexyl)cyclohexan-1-one?
5-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]-2-(4-octylcyclohexyl)cyclohexan-1-one has a molecular weight of 520.89 g/mol, XLogP of 11.41, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]-2-(4-octylcyclohexyl)cyclohexan-1-one is sourced from PubChem (CID 57018883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).