[8-(1-pentylcyclohexyl)-2-phenyloctan-2-yl]benzene

C31H46 — CID 57111746

IUPAC[8-(1-pentylcyclohexyl)-2-phenyloctan-2-yl]benzene
SMILESCCCCCC1(CCCCCCC(C)(c2ccccc2)c2ccccc2)CCCCC1
InChIInChI=1S/C31H46/c1-3-4-14-24-31(26-17-9-18-27-31)25-16-6-5-15-23-30(2,28-19-10-7-11-20-28)29-21-12-8-13-22-29/h7-8,10-13,19-22H,3-6,9,14-18,23-27H2,1-2H3
InChIKeyUYZDHBUJJMPHEP-UHFFFAOYSA-N
MW418.71 g/mol
LogP9.86
Rot. Bonds13

About [8-(1-pentylcyclohexyl)-2-phenyloctan-2-yl]benzene

[8-(1-pentylcyclohexyl)-2-phenyloctan-2-yl]benzene (PubChem CID 57111746) has the molecular formula C31H46 and a molecular weight of 418.71 g/mol. Its IUPAC name is [8-(1-pentylcyclohexyl)-2-phenyloctan-2-yl]benzene.

Molecular Properties

Compound Name[8-(1-pentylcyclohexyl)-2-phenyloctan-2-yl]benzene
PubChem CID57111746
Molecular FormulaC31H46
Molecular Weight418.71 g/mol
Exact Mass418.36
IUPAC Name[8-(1-pentylcyclohexyl)-2-phenyloctan-2-yl]benzene
SMILESCCCCCC1(CCCCCCC(C)(c2ccccc2)c2ccccc2)CCCCC1
InChIInChI=1S/C31H46/c1-3-4-14-24-31(26-17-9-18-27-31)25-16-6-5-15-23-30(2,28-19-10-7-11-20-28)29-21-12-8-13-22-29/h7-8,10-13,19-22H,3-6,9,14-18,23-27H2,1-2H3
InChIKeyUYZDHBUJJMPHEP-UHFFFAOYSA-N
XLogP9.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.71
LogP ≤ 59.86
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

(1-octylcyclohexyl)methylbenzene
CID 90738886
4-(2-phenyloctan-2-yl)phenol
CID 174541966
1,1-dihexadecylcyclopentane
CID 141255150
1,1-dioctylcyclopentane
CID 54295272
1,1-dipentylcyclononane
CID 169026027
1,1-di(nonyl)cyclopentane
CID 154318487
2,2-diphenyltridecan-7-one
CID 91284823
(1-hexylcyclohexyl)methanol
CID 66024993
(2-chloro-2-methyl-3-phenylnonadecan-3-yl)benzene
CID 21418823
15-phenylnonacosan-15-ylbenzene
CID 141310981
2-phenyldecan-2-amine
CID 63408050
tert-butylbenzene;hexane
CID 175254424

Frequently Asked Questions

What is the IUPAC name of [8-(1-pentylcyclohexyl)-2-phenyloctan-2-yl]benzene?
The IUPAC name of [8-(1-pentylcyclohexyl)-2-phenyloctan-2-yl]benzene (CID 57111746) is [8-(1-pentylcyclohexyl)-2-phenyloctan-2-yl]benzene.
What is the SMILES notation for [8-(1-pentylcyclohexyl)-2-phenyloctan-2-yl]benzene?
The canonical SMILES for [8-(1-pentylcyclohexyl)-2-phenyloctan-2-yl]benzene is CCCCCC1(CCCCCCC(C)(c2ccccc2)c2ccccc2)CCCCC1.
What is the InChIKey of [8-(1-pentylcyclohexyl)-2-phenyloctan-2-yl]benzene?
The InChIKey is UYZDHBUJJMPHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46/c1-3-4-14-24-31(26-17-9-18-27-31)25-16-6-5-15-23-30(2,28-19-10-7-11-20-28)29-21-12-8-13-22-29/h7-8,10-13,19-22H,3-6,9,14-18,23-27H2,1-2H3.
What are the key properties of [8-(1-pentylcyclohexyl)-2-phenyloctan-2-yl]benzene?
[8-(1-pentylcyclohexyl)-2-phenyloctan-2-yl]benzene has a molecular weight of 418.71 g/mol, XLogP of 9.86, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(1-pentylcyclohexyl)-2-phenyloctan-2-yl]benzene is sourced from PubChem (CID 57111746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).