1-heptyl-4-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]benzene

C30H44 — CID 20538933

IUPAC1-heptyl-4-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]benzene
SMILESCCCCCCCc1ccc(-c2ccc(C3CCC(CC(C)CC)CC3)cc2)cc1
InChIInChI=1S/C30H44/c1-4-6-7-8-9-10-25-11-15-27(16-12-25)29-19-21-30(22-20-29)28-17-13-26(14-18-28)23-24(3)5-2/h11-12,15-16,19-22,24,26,28H,4-10,13-14,17-18,23H2,1-3H3
InChIKeyPSSJKKQWFLHSRH-UHFFFAOYSA-N
MW404.68 g/mol
LogP9.58
Rot. Bonds11

About 1-heptyl-4-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]benzene

1-heptyl-4-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]benzene (PubChem CID 20538933) has the molecular formula C30H44 and a molecular weight of 404.68 g/mol. Its IUPAC name is 1-heptyl-4-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]benzene.

Molecular Properties

Compound Name1-heptyl-4-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]benzene
PubChem CID20538933
Molecular FormulaC30H44
Molecular Weight404.68 g/mol
Exact Mass404.34
IUPAC Name1-heptyl-4-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]benzene
SMILESCCCCCCCc1ccc(-c2ccc(C3CCC(CC(C)CC)CC3)cc2)cc1
InChIInChI=1S/C30H44/c1-4-6-7-8-9-10-25-11-15-27(16-12-25)29-19-21-30(22-20-29)28-17-13-26(14-18-28)23-24(3)5-2/h11-12,15-16,19-22,24,26,28H,4-10,13-14,17-18,23H2,1-3H3
InChIKeyPSSJKKQWFLHSRH-UHFFFAOYSA-N
XLogP9.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 59.58
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-[4-(2-ethylhexyl)cyclohexyl]-4-(4-hexylphenyl)benzene
CID 20538887
1-ethyl-4-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]benzene
CID 20538959
1-[4-(2-methylbutyl)cyclohexyl]-4-(4-octylcyclohexyl)benzene
CID 20538355
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951
1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 20539381
1-decyl-4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]benzene
CID 20539170
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-4-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]benzene?
The IUPAC name of 1-heptyl-4-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]benzene (CID 20538933) is 1-heptyl-4-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]benzene.
What is the SMILES notation for 1-heptyl-4-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]benzene?
The canonical SMILES for 1-heptyl-4-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]benzene is CCCCCCCc1ccc(-c2ccc(C3CCC(CC(C)CC)CC3)cc2)cc1.
What is the InChIKey of 1-heptyl-4-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]benzene?
The InChIKey is PSSJKKQWFLHSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44/c1-4-6-7-8-9-10-25-11-15-27(16-12-25)29-19-21-30(22-20-29)28-17-13-26(14-18-28)23-24(3)5-2/h11-12,15-16,19-22,24,26,28H,4-10,13-14,17-18,23H2,1-3H3.
What are the key properties of 1-heptyl-4-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]benzene?
1-heptyl-4-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]benzene has a molecular weight of 404.68 g/mol, XLogP of 9.58, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]benzene is sourced from PubChem (CID 20538933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).