2-methyl-4-[2-[2-(3-methylpentyl)phenyl]ethyl]-1-(4-pentylcyclohexyl)benzene

C32H48 — CID 19025182

IUPAC2-methyl-4-[2-[2-(3-methylpentyl)phenyl]ethyl]-1-(4-pentylcyclohexyl)benzene
SMILESCCCCCC1CCC(c2ccc(CCc3ccccc3CCC(C)CC)cc2C)CC1
InChIInChI=1S/C32H48/c1-5-7-8-11-27-15-21-31(22-16-27)32-23-18-28(24-26(32)4)17-20-30-13-10-9-12-29(30)19-14-25(3)6-2/h9-10,12-13,18,23-25,27,31H,5-8,11,14-17,19-22H2,1-4H3
InChIKeyTXKFTPIERDHIPW-UHFFFAOYSA-N
MW432.74 g/mol
LogP9.61
Rot. Bonds12

About 2-methyl-4-[2-[2-(3-methylpentyl)phenyl]ethyl]-1-(4-pentylcyclohexyl)benzene

2-methyl-4-[2-[2-(3-methylpentyl)phenyl]ethyl]-1-(4-pentylcyclohexyl)benzene (PubChem CID 19025182) has the molecular formula C32H48 and a molecular weight of 432.74 g/mol. Its IUPAC name is 2-methyl-4-[2-[2-(3-methylpentyl)phenyl]ethyl]-1-(4-pentylcyclohexyl)benzene.

Molecular Properties

Compound Name2-methyl-4-[2-[2-(3-methylpentyl)phenyl]ethyl]-1-(4-pentylcyclohexyl)benzene
PubChem CID19025182
Molecular FormulaC32H48
Molecular Weight432.74 g/mol
Exact Mass432.38
IUPAC Name2-methyl-4-[2-[2-(3-methylpentyl)phenyl]ethyl]-1-(4-pentylcyclohexyl)benzene
SMILESCCCCCC1CCC(c2ccc(CCc3ccccc3CCC(C)CC)cc2C)CC1
InChIInChI=1S/C32H48/c1-5-7-8-11-27-15-21-31(22-16-27)32-23-18-28(24-26(32)4)17-20-30-13-10-9-12-29(30)19-14-25(3)6-2/h9-10,12-13,18,23-25,27,31H,5-8,11,14-17,19-22H2,1-4H3
InChIKeyTXKFTPIERDHIPW-UHFFFAOYSA-N
XLogP9.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.74
LogP ≤ 59.61
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-[2-(3-methylpentyl)phenyl]ethyl]-1-(4-pentylcyclohexyl)benzene?
The IUPAC name of 2-methyl-4-[2-[2-(3-methylpentyl)phenyl]ethyl]-1-(4-pentylcyclohexyl)benzene (CID 19025182) is 2-methyl-4-[2-[2-(3-methylpentyl)phenyl]ethyl]-1-(4-pentylcyclohexyl)benzene.
What is the SMILES notation for 2-methyl-4-[2-[2-(3-methylpentyl)phenyl]ethyl]-1-(4-pentylcyclohexyl)benzene?
The canonical SMILES for 2-methyl-4-[2-[2-(3-methylpentyl)phenyl]ethyl]-1-(4-pentylcyclohexyl)benzene is CCCCCC1CCC(c2ccc(CCc3ccccc3CCC(C)CC)cc2C)CC1.
What is the InChIKey of 2-methyl-4-[2-[2-(3-methylpentyl)phenyl]ethyl]-1-(4-pentylcyclohexyl)benzene?
The InChIKey is TXKFTPIERDHIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48/c1-5-7-8-11-27-15-21-31(22-16-27)32-23-18-28(24-26(32)4)17-20-30-13-10-9-12-29(30)19-14-25(3)6-2/h9-10,12-13,18,23-25,27,31H,5-8,11,14-17,19-22H2,1-4H3.
What are the key properties of 2-methyl-4-[2-[2-(3-methylpentyl)phenyl]ethyl]-1-(4-pentylcyclohexyl)benzene?
2-methyl-4-[2-[2-(3-methylpentyl)phenyl]ethyl]-1-(4-pentylcyclohexyl)benzene has a molecular weight of 432.74 g/mol, XLogP of 9.61, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-[2-(3-methylpentyl)phenyl]ethyl]-1-(4-pentylcyclohexyl)benzene is sourced from PubChem (CID 19025182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).