2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]-1-pentylbenzene

C29H50 — CID 57180466

IUPAC2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]-1-pentylbenzene
SMILESCCCCCCCCCC1(CCc2ccc(CCCCC)c(C)c2)CCCCC1
InChIInChI=1S/C29H50/c1-4-6-8-9-10-11-14-21-29(22-15-12-16-23-29)24-20-27-18-19-28(26(3)25-27)17-13-7-5-2/h18-19,25H,4-17,20-24H2,1-3H3
InChIKeyBTQZKGKOLWWUQY-UHFFFAOYSA-N
MW398.72 g/mol
LogP9.75
Rot. Bonds15

About 2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]-1-pentylbenzene

2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]-1-pentylbenzene (PubChem CID 57180466) has the molecular formula C29H50 and a molecular weight of 398.72 g/mol. Its IUPAC name is 2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]-1-pentylbenzene.

Molecular Properties

Compound Name2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]-1-pentylbenzene
PubChem CID57180466
Molecular FormulaC29H50
Molecular Weight398.72 g/mol
Exact Mass398.39
IUPAC Name2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]-1-pentylbenzene
SMILESCCCCCCCCCC1(CCc2ccc(CCCCC)c(C)c2)CCCCC1
InChIInChI=1S/C29H50/c1-4-6-8-9-10-11-14-21-29(22-15-12-16-23-29)24-20-27-18-19-28(26(3)25-27)17-13-7-5-2/h18-19,25H,4-17,20-24H2,1-3H3
InChIKeyBTQZKGKOLWWUQY-UHFFFAOYSA-N
XLogP9.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.72
LogP ≤ 59.75
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

2-methyl-4-[3-methyl-4-[2-(1-pentylcyclohexyl)ethyl]phenyl]-1-pentylbenzene
CID 57087984
4-butoxy-2-methyl-1-[2-(1-pentylcyclohexyl)ethyl]benzene
CID 57187118
2-[2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]phenyl]-5-octoxypyrimidine
CID 57125806
1-[2-[1-(4-chlorobutyl)cyclohexyl]ethyl]-4-pentylbenzene
CID 57060475
4-ethyl-2-methyl-1-pentylbenzene
CID 143596455
2-[1-[2-(3,4-dimethylphenyl)ethyl]cyclohexyl]-N-methylethanamine
CID 65303462
4-(chloromethyl)-1-dodecyl-2-methylbenzene
CID 102093767
2-[1-[2-(3,4-dimethylphenyl)ethyl]cyclopentyl]-N-ethylethanamine
CID 65303868
1,1-dipentylcyclononane
CID 169026027
1,1-dioctylcyclopentane
CID 54295272
1,1-dihexadecylcyclopentane
CID 141255150
1,1-di(nonyl)cyclopentane
CID 154318487

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]-1-pentylbenzene?
The IUPAC name of 2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]-1-pentylbenzene (CID 57180466) is 2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]-1-pentylbenzene.
What is the SMILES notation for 2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]-1-pentylbenzene?
The canonical SMILES for 2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]-1-pentylbenzene is CCCCCCCCCC1(CCc2ccc(CCCCC)c(C)c2)CCCCC1.
What is the InChIKey of 2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]-1-pentylbenzene?
The InChIKey is BTQZKGKOLWWUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50/c1-4-6-8-9-10-11-14-21-29(22-15-12-16-23-29)24-20-27-18-19-28(26(3)25-27)17-13-7-5-2/h18-19,25H,4-17,20-24H2,1-3H3.
What are the key properties of 2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]-1-pentylbenzene?
2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]-1-pentylbenzene has a molecular weight of 398.72 g/mol, XLogP of 9.75, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(1-nonylcyclohexyl)ethyl]-1-pentylbenzene is sourced from PubChem (CID 57180466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).