6-(2-methylbutyl)-3-phenylcyclohex-2-en-1-one

C17H22O — CID 54050542

IUPAC6-(2-methylbutyl)-3-phenylcyclohex-2-en-1-one
SMILESCCC(C)CC1CCC(c2ccccc2)=CC1=O
InChIInChI=1S/C17H22O/c1-3-13(2)11-16-10-9-15(12-17(16)18)14-7-5-4-6-8-14/h4-8,12-13,16H,3,9-11H2,1-2H3
InChIKeyLSOPMARFJAEYTR-UHFFFAOYSA-N
MW242.36 g/mol
LogP4.49
Rot. Bonds4

About 6-(2-methylbutyl)-3-phenylcyclohex-2-en-1-one

6-(2-methylbutyl)-3-phenylcyclohex-2-en-1-one (PubChem CID 54050542) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is 6-(2-methylbutyl)-3-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-(2-methylbutyl)-3-phenylcyclohex-2-en-1-one
PubChem CID54050542
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name6-(2-methylbutyl)-3-phenylcyclohex-2-en-1-one
SMILESCCC(C)CC1CCC(c2ccccc2)=CC1=O
InChIInChI=1S/C17H22O/c1-3-13(2)11-16-10-9-15(12-17(16)18)14-7-5-4-6-8-14/h4-8,12-13,16H,3,9-11H2,1-2H3
InChIKeyLSOPMARFJAEYTR-UHFFFAOYSA-N
XLogP4.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylbutyl)-3-phenylcyclohex-2-en-1-one?
The IUPAC name of 6-(2-methylbutyl)-3-phenylcyclohex-2-en-1-one (CID 54050542) is 6-(2-methylbutyl)-3-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 6-(2-methylbutyl)-3-phenylcyclohex-2-en-1-one?
The canonical SMILES for 6-(2-methylbutyl)-3-phenylcyclohex-2-en-1-one is CCC(C)CC1CCC(c2ccccc2)=CC1=O.
What is the InChIKey of 6-(2-methylbutyl)-3-phenylcyclohex-2-en-1-one?
The InChIKey is LSOPMARFJAEYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O/c1-3-13(2)11-16-10-9-15(12-17(16)18)14-7-5-4-6-8-14/h4-8,12-13,16H,3,9-11H2,1-2H3.
What are the key properties of 6-(2-methylbutyl)-3-phenylcyclohex-2-en-1-one?
6-(2-methylbutyl)-3-phenylcyclohex-2-en-1-one has a molecular weight of 242.36 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylbutyl)-3-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 54050542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).