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

C31H46O — CID 20539361

IUPAC1-(2-methylheptoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
SMILESCCCCCC(C)COc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)cc1
InChIInChI=1S/C31H46O/c1-4-6-8-10-25(3)24-32-31-22-20-30(21-23-31)29-18-16-28(17-19-29)27-14-12-26(13-15-27)11-9-7-5-2/h16-23,25-27H,4-15,24H2,1-3H3
InChIKeyMSDOXLRKVXUQTG-UHFFFAOYSA-N
MW434.71 g/mol
LogP9.80
Rot. Bonds13

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

1-(2-methylheptoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene (PubChem CID 20539361) has the molecular formula C31H46O and a molecular weight of 434.71 g/mol. Its IUPAC name is 1-(2-methylheptoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1-(2-methylheptoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
PubChem CID20539361
Molecular FormulaC31H46O
Molecular Weight434.71 g/mol
Exact Mass434.35
IUPAC Name1-(2-methylheptoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
SMILESCCCCCC(C)COc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)cc1
InChIInChI=1S/C31H46O/c1-4-6-8-10-25(3)24-32-31-22-20-30(21-23-31)29-18-16-28(17-19-29)27-14-12-26(13-15-27)11-9-7-5-2/h16-23,25-27H,4-15,24H2,1-3H3
InChIKeyMSDOXLRKVXUQTG-UHFFFAOYSA-N
XLogP9.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.71
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-methylheptoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene 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-decylcyclohexyl)-4-[4-(2-methylbutoxy)phenyl]benzene
CID 20539348
1-(2-methylbutoxy)-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539250
1-(4-methylcyclohexyl)-4-[4-(2-methylheptoxy)phenyl]benzene
CID 20539249
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene
CID 20539346
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539339

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylheptoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
The IUPAC name of 1-(2-methylheptoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene (CID 20539361) is 1-(2-methylheptoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 1-(2-methylheptoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
The canonical SMILES for 1-(2-methylheptoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene is CCCCCC(C)COc1ccc(-c2ccc(C3CCC(CCCCC)CC3)cc2)cc1.
What is the InChIKey of 1-(2-methylheptoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
The InChIKey is MSDOXLRKVXUQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O/c1-4-6-8-10-25(3)24-32-31-22-20-30(21-23-31)29-18-16-28(17-19-29)27-14-12-26(13-15-27)11-9-7-5-2/h16-23,25-27H,4-15,24H2,1-3H3.
What are the key properties of 1-(2-methylheptoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
1-(2-methylheptoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene has a molecular weight of 434.71 g/mol, XLogP of 9.80, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylheptoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 20539361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).