1-(4-methylcyclohexyl)-4-[4-(2-methylheptoxy)phenyl]benzene

C27H38O — CID 20539249

IUPAC1-(4-methylcyclohexyl)-4-[4-(2-methylheptoxy)phenyl]benzene
SMILESCCCCCC(C)COc1ccc(-c2ccc(C3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C27H38O/c1-4-5-6-7-22(3)20-28-27-18-16-26(17-19-27)25-14-12-24(13-15-25)23-10-8-21(2)9-11-23/h12-19,21-23H,4-11,20H2,1-3H3
InChIKeyYSIBDFDFTHCWPU-UHFFFAOYSA-N
MW378.60 g/mol
LogP8.24
Rot. Bonds9

About 1-(4-methylcyclohexyl)-4-[4-(2-methylheptoxy)phenyl]benzene

1-(4-methylcyclohexyl)-4-[4-(2-methylheptoxy)phenyl]benzene (PubChem CID 20539249) has the molecular formula C27H38O and a molecular weight of 378.60 g/mol. Its IUPAC name is 1-(4-methylcyclohexyl)-4-[4-(2-methylheptoxy)phenyl]benzene.

Molecular Properties

Compound Name1-(4-methylcyclohexyl)-4-[4-(2-methylheptoxy)phenyl]benzene
PubChem CID20539249
Molecular FormulaC27H38O
Molecular Weight378.60 g/mol
Exact Mass378.29
IUPAC Name1-(4-methylcyclohexyl)-4-[4-(2-methylheptoxy)phenyl]benzene
SMILESCCCCCC(C)COc1ccc(-c2ccc(C3CCC(C)CC3)cc2)cc1
InChIInChI=1S/C27H38O/c1-4-5-6-7-22(3)20-28-27-18-16-26(17-19-27)25-14-12-24(13-15-25)23-10-8-21(2)9-11-23/h12-19,21-23H,4-11,20H2,1-3H3
InChIKeyYSIBDFDFTHCWPU-UHFFFAOYSA-N
XLogP8.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylheptoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20539361
1-(4-decylcyclohexyl)-4-[4-(2-methylbutoxy)phenyl]benzene
CID 20539348
1-(2-methylbutoxy)-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539250
2-chloro-1-[4-[(2R)-2-methylbutoxy]phenyl]-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 144549629
4-[4-(2-methylpentoxy)phenyl]cyclohexane-1-carbonitrile
CID 22755298
2-[4-[4-(4-hexoxyphenyl)phenyl]cyclohexyl]nonanenitrile
CID 19979943
1-butoxy-4-[4-[4-(difluoromethyl)cyclohexyl]phenyl]benzene
CID 19436543
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene
CID 20539346

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclohexyl)-4-[4-(2-methylheptoxy)phenyl]benzene?
The IUPAC name of 1-(4-methylcyclohexyl)-4-[4-(2-methylheptoxy)phenyl]benzene (CID 20539249) is 1-(4-methylcyclohexyl)-4-[4-(2-methylheptoxy)phenyl]benzene.
What is the SMILES notation for 1-(4-methylcyclohexyl)-4-[4-(2-methylheptoxy)phenyl]benzene?
The canonical SMILES for 1-(4-methylcyclohexyl)-4-[4-(2-methylheptoxy)phenyl]benzene is CCCCCC(C)COc1ccc(-c2ccc(C3CCC(C)CC3)cc2)cc1.
What is the InChIKey of 1-(4-methylcyclohexyl)-4-[4-(2-methylheptoxy)phenyl]benzene?
The InChIKey is YSIBDFDFTHCWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O/c1-4-5-6-7-22(3)20-28-27-18-16-26(17-19-27)25-14-12-24(13-15-25)23-10-8-21(2)9-11-23/h12-19,21-23H,4-11,20H2,1-3H3.
What are the key properties of 1-(4-methylcyclohexyl)-4-[4-(2-methylheptoxy)phenyl]benzene?
1-(4-methylcyclohexyl)-4-[4-(2-methylheptoxy)phenyl]benzene has a molecular weight of 378.60 g/mol, XLogP of 8.24, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohexyl)-4-[4-(2-methylheptoxy)phenyl]benzene is sourced from PubChem (CID 20539249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).