1-[2-(1-methylcyclohexyl)ethyl]-3-pentan-2-ylbenzene

C20H32 — CID 143800193

IUPAC1-[2-(1-methylcyclohexyl)ethyl]-3-pentan-2-ylbenzene
SMILESCCCC(C)c1cccc(CCC2(C)CCCCC2)c1
InChIInChI=1S/C20H32/c1-4-9-17(2)19-11-8-10-18(16-19)12-15-20(3)13-6-5-7-14-20/h8,10-11,16-17H,4-7,9,12-15H2,1-3H3
InChIKeyYCWFTQCGVSPLJO-UHFFFAOYSA-N
MW272.48 g/mol
LogP6.49
Rot. Bonds6

About 1-[2-(1-methylcyclohexyl)ethyl]-3-pentan-2-ylbenzene

1-[2-(1-methylcyclohexyl)ethyl]-3-pentan-2-ylbenzene (PubChem CID 143800193) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is 1-[2-(1-methylcyclohexyl)ethyl]-3-pentan-2-ylbenzene.

Molecular Properties

Compound Name1-[2-(1-methylcyclohexyl)ethyl]-3-pentan-2-ylbenzene
PubChem CID143800193
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name1-[2-(1-methylcyclohexyl)ethyl]-3-pentan-2-ylbenzene
SMILESCCCC(C)c1cccc(CCC2(C)CCCCC2)c1
InChIInChI=1S/C20H32/c1-4-9-17(2)19-11-8-10-18(16-19)12-15-20(3)13-6-5-7-14-20/h8,10-11,16-17H,4-7,9,12-15H2,1-3H3
InChIKeyYCWFTQCGVSPLJO-UHFFFAOYSA-N
XLogP6.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylcyclohexyl)ethyl]-3-pentan-2-ylbenzene?
The IUPAC name of 1-[2-(1-methylcyclohexyl)ethyl]-3-pentan-2-ylbenzene (CID 143800193) is 1-[2-(1-methylcyclohexyl)ethyl]-3-pentan-2-ylbenzene.
What is the SMILES notation for 1-[2-(1-methylcyclohexyl)ethyl]-3-pentan-2-ylbenzene?
The canonical SMILES for 1-[2-(1-methylcyclohexyl)ethyl]-3-pentan-2-ylbenzene is CCCC(C)c1cccc(CCC2(C)CCCCC2)c1.
What is the InChIKey of 1-[2-(1-methylcyclohexyl)ethyl]-3-pentan-2-ylbenzene?
The InChIKey is YCWFTQCGVSPLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32/c1-4-9-17(2)19-11-8-10-18(16-19)12-15-20(3)13-6-5-7-14-20/h8,10-11,16-17H,4-7,9,12-15H2,1-3H3.
What are the key properties of 1-[2-(1-methylcyclohexyl)ethyl]-3-pentan-2-ylbenzene?
1-[2-(1-methylcyclohexyl)ethyl]-3-pentan-2-ylbenzene has a molecular weight of 272.48 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylcyclohexyl)ethyl]-3-pentan-2-ylbenzene is sourced from PubChem (CID 143800193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).