(1-octylcyclohexyl)methylbenzene

C21H34 — CID 90738886

IUPAC(1-octylcyclohexyl)methylbenzene
SMILESCCCCCCCCC1(Cc2ccccc2)CCCCC1
InChIInChI=1S/C21H34/c1-2-3-4-5-6-11-16-21(17-12-8-13-18-21)19-20-14-9-7-10-15-20/h7,9-10,14-15H,2-6,8,11-13,16-19H2,1H3
InChIKeyYPWCHBJAIXPCSV-UHFFFAOYSA-N
MW286.50 g/mol
LogP6.93
Rot. Bonds9

About (1-octylcyclohexyl)methylbenzene

(1-octylcyclohexyl)methylbenzene (PubChem CID 90738886) has the molecular formula C21H34 and a molecular weight of 286.50 g/mol. Its IUPAC name is (1-octylcyclohexyl)methylbenzene.

Molecular Properties

Compound Name(1-octylcyclohexyl)methylbenzene
PubChem CID90738886
Molecular FormulaC21H34
Molecular Weight286.50 g/mol
Exact Mass286.27
IUPAC Name(1-octylcyclohexyl)methylbenzene
SMILESCCCCCCCCC1(Cc2ccccc2)CCCCC1
InChIInChI=1S/C21H34/c1-2-3-4-5-6-11-16-21(17-12-8-13-18-21)19-20-14-9-7-10-15-20/h7,9-10,14-15H,2-6,8,11-13,16-19H2,1H3
InChIKeyYPWCHBJAIXPCSV-UHFFFAOYSA-N
XLogP6.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.50
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1-octylcyclohexyl)methylbenzene 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

3-benzyl-3-nonylazetidine
CID 79451822
[8-(1-pentylcyclohexyl)-2-phenyloctan-2-yl]benzene
CID 57111746
1,1-dioctylcyclopentane
CID 54295272
1,1-dipentylcyclononane
CID 169026027
1,1-dihexadecylcyclopentane
CID 141255150
1,1-di(nonyl)cyclopentane
CID 154318487
3-benzyl-3-butylazetidine
CID 79451820
(1-hexylcyclohexyl)methanol
CID 66024993
(1-octylsulfanylcyclopentyl)methylbenzene
CID 4521239
(1-benzylcycloheptyl)methanamine
CID 65391702
(1-benzylcyclooctyl)methanamine
CID 80602159
1-ethyl-4-[1-[4-(1-heptylcyclohexyl)butyl]cyclohexyl]benzene
CID 173363076

Frequently Asked Questions

What is the IUPAC name of (1-octylcyclohexyl)methylbenzene?
The IUPAC name of (1-octylcyclohexyl)methylbenzene (CID 90738886) is (1-octylcyclohexyl)methylbenzene.
What is the SMILES notation for (1-octylcyclohexyl)methylbenzene?
The canonical SMILES for (1-octylcyclohexyl)methylbenzene is CCCCCCCCC1(Cc2ccccc2)CCCCC1.
What is the InChIKey of (1-octylcyclohexyl)methylbenzene?
The InChIKey is YPWCHBJAIXPCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34/c1-2-3-4-5-6-11-16-21(17-12-8-13-18-21)19-20-14-9-7-10-15-20/h7,9-10,14-15H,2-6,8,11-13,16-19H2,1H3.
What are the key properties of (1-octylcyclohexyl)methylbenzene?
(1-octylcyclohexyl)methylbenzene has a molecular weight of 286.50 g/mol, XLogP of 6.93, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1-octylcyclohexyl)methylbenzene is sourced from PubChem (CID 90738886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).