1-ethyl-4-[1-[4-(1-heptylcyclohexyl)butyl]cyclohexyl]benzene

C31H52 — CID 173363076

IUPAC1-ethyl-4-[1-[4-(1-heptylcyclohexyl)butyl]cyclohexyl]benzene
SMILESCCCCCCCC1(CCCCC2(c3ccc(CC)cc3)CCCCC2)CCCCC1
InChIInChI=1S/C31H52/c1-3-5-6-7-10-21-30(22-11-8-12-23-30)24-15-16-27-31(25-13-9-14-26-31)29-19-17-28(4-2)18-20-29/h17-20H,3-16,21-27H2,1-2H3
InChIKeyCDEVVCSGWPXBCS-UHFFFAOYSA-N
MW424.76 g/mol
LogP10.32
Rot. Bonds13

About 1-ethyl-4-[1-[4-(1-heptylcyclohexyl)butyl]cyclohexyl]benzene

1-ethyl-4-[1-[4-(1-heptylcyclohexyl)butyl]cyclohexyl]benzene (PubChem CID 173363076) has the molecular formula C31H52 and a molecular weight of 424.76 g/mol. Its IUPAC name is 1-ethyl-4-[1-[4-(1-heptylcyclohexyl)butyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-ethyl-4-[1-[4-(1-heptylcyclohexyl)butyl]cyclohexyl]benzene
PubChem CID173363076
Molecular FormulaC31H52
Molecular Weight424.76 g/mol
Exact Mass424.41
IUPAC Name1-ethyl-4-[1-[4-(1-heptylcyclohexyl)butyl]cyclohexyl]benzene
SMILESCCCCCCCC1(CCCCC2(c3ccc(CC)cc3)CCCCC2)CCCCC1
InChIInChI=1S/C31H52/c1-3-5-6-7-10-21-30(22-11-8-12-23-30)24-15-16-27-31(25-13-9-14-26-31)29-19-17-28(4-2)18-20-29/h17-20H,3-16,21-27H2,1-2H3
InChIKeyCDEVVCSGWPXBCS-UHFFFAOYSA-N
XLogP10.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.76
LogP ≤ 510.32
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

[4-(1-heptylcyclohexyl)phenyl] 4-ethylbenzoate
CID 57237919
1-[1-[4-(1-butylcyclohexyl)butyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 67878432
1-(1-hexylcyclohexyl)-4-pentoxybenzene
CID 70489126
1,2,3-trifluoro-5-[1-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene
CID 57011254
1,1-dipentylcyclononane
CID 169026027
1,1-dioctylcyclopentane
CID 54295272
1,1-dihexadecylcyclopentane
CID 141255150
1,1-di(nonyl)cyclopentane
CID 154318487
[4-(1-heptylcyclohexyl)phenyl] 4-hexylbenzoate
CID 57221787
1-[4-[4-(1-hexylcyclohexyl)phenyl]phenyl]ethanone
CID 70444403
(1-octylcyclohexyl)methylbenzene
CID 90738886
[1-(4-ethylphenyl)cyclopentyl]methanamine
CID 82491828

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[1-[4-(1-heptylcyclohexyl)butyl]cyclohexyl]benzene?
The IUPAC name of 1-ethyl-4-[1-[4-(1-heptylcyclohexyl)butyl]cyclohexyl]benzene (CID 173363076) is 1-ethyl-4-[1-[4-(1-heptylcyclohexyl)butyl]cyclohexyl]benzene.
What is the SMILES notation for 1-ethyl-4-[1-[4-(1-heptylcyclohexyl)butyl]cyclohexyl]benzene?
The canonical SMILES for 1-ethyl-4-[1-[4-(1-heptylcyclohexyl)butyl]cyclohexyl]benzene is CCCCCCCC1(CCCCC2(c3ccc(CC)cc3)CCCCC2)CCCCC1.
What is the InChIKey of 1-ethyl-4-[1-[4-(1-heptylcyclohexyl)butyl]cyclohexyl]benzene?
The InChIKey is CDEVVCSGWPXBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52/c1-3-5-6-7-10-21-30(22-11-8-12-23-30)24-15-16-27-31(25-13-9-14-26-31)29-19-17-28(4-2)18-20-29/h17-20H,3-16,21-27H2,1-2H3.
What are the key properties of 1-ethyl-4-[1-[4-(1-heptylcyclohexyl)butyl]cyclohexyl]benzene?
1-ethyl-4-[1-[4-(1-heptylcyclohexyl)butyl]cyclohexyl]benzene has a molecular weight of 424.76 g/mol, XLogP of 10.32, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[1-[4-(1-heptylcyclohexyl)butyl]cyclohexyl]benzene is sourced from PubChem (CID 173363076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).