1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene

C30H44O — CID 20539032

IUPAC1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
SMILESCCCCCCCC1CCC(c2ccc(-c3ccc(OCCCCC)cc3)cc2)CC1
InChIInChI=1S/C30H44O/c1-3-5-7-8-9-11-25-12-14-26(15-13-25)27-16-18-28(19-17-27)29-20-22-30(23-21-29)31-24-10-6-4-2/h16-23,25-26H,3-15,24H2,1-2H3
InChIKeyMCFYNEVXYXJSCH-UHFFFAOYSA-N
MW420.68 g/mol
LogP9.56
Rot. Bonds13

About 1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene

1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene (PubChem CID 20539032) has the molecular formula C30H44O and a molecular weight of 420.68 g/mol. Its IUPAC name is 1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene.

Molecular Properties

Compound Name1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
PubChem CID20539032
Molecular FormulaC30H44O
Molecular Weight420.68 g/mol
Exact Mass420.34
IUPAC Name1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
SMILESCCCCCCCC1CCC(c2ccc(-c3ccc(OCCCCC)cc3)cc2)CC1
InChIInChI=1S/C30H44O/c1-3-5-7-8-9-11-25-12-14-26(15-13-25)27-16-18-28(19-17-27)29-20-22-30(23-21-29)31-24-10-6-4-2/h16-23,25-26H,3-15,24H2,1-2H3
InChIKeyMCFYNEVXYXJSCH-UHFFFAOYSA-N
XLogP9.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.68
LogP ≤ 59.56
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-(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-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1-[4-[2-(4-hexylcyclohexyl)ethyl]cyclohexyl]-4-[6-(4-methylphenoxy)hexoxy]benzene
CID 59265311
1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene
CID 20539346
8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]octan-1-ol
CID 154928109
9-[4-(4-pentylcyclohexyl)phenoxy]nonane-1-thiol
CID 102302760
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837

Frequently Asked Questions

What is the IUPAC name of 1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene?
The IUPAC name of 1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene (CID 20539032) is 1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene.
What is the SMILES notation for 1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene?
The canonical SMILES for 1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene is CCCCCCCC1CCC(c2ccc(-c3ccc(OCCCCC)cc3)cc2)CC1.
What is the InChIKey of 1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene?
The InChIKey is MCFYNEVXYXJSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O/c1-3-5-7-8-9-11-25-12-14-26(15-13-25)27-16-18-28(19-17-27)29-20-22-30(23-21-29)31-24-10-6-4-2/h16-23,25-26H,3-15,24H2,1-2H3.
What are the key properties of 1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene?
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene has a molecular weight of 420.68 g/mol, XLogP of 9.56, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene is sourced from PubChem (CID 20539032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).