(2S)-2-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-one

C13H17ClO — CID 158458221

IUPAC(2S)-2-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-one
SMILESCC1C=CC=C(Cl)C1[C@@H]1CCCCC1=O
InChIInChI=1S/C13H17ClO/c1-9-5-4-7-11(14)13(9)10-6-2-3-8-12(10)15/h4-5,7,9-10,13H,2-3,6,8H2,1H3/t9?,10-,13?/m1/s1
InChIKeyHEVJVHPBOUPZNQ-RUETXSTFSA-N
MW224.73 g/mol
LogP3.69
Rot. Bonds1

About (2S)-2-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-one

(2S)-2-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-one (PubChem CID 158458221) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is (2S)-2-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-one
PubChem CID158458221
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name(2S)-2-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-one
SMILESCC1C=CC=C(Cl)C1[C@@H]1CCCCC1=O
InChIInChI=1S/C13H17ClO/c1-9-5-4-7-11(14)13(9)10-6-2-3-8-12(10)15/h4-5,7,9-10,13H,2-3,6,8H2,1H3/t9?,10-,13?/m1/s1
InChIKeyHEVJVHPBOUPZNQ-RUETXSTFSA-N
XLogP3.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-one?
The IUPAC name of (2S)-2-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-one (CID 158458221) is (2S)-2-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-one.
What is the SMILES notation for (2S)-2-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-one?
The canonical SMILES for (2S)-2-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-one is CC1C=CC=C(Cl)C1[C@@H]1CCCCC1=O.
What is the InChIKey of (2S)-2-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-one?
The InChIKey is HEVJVHPBOUPZNQ-RUETXSTFSA-N. The full InChI is InChI=1S/C13H17ClO/c1-9-5-4-7-11(14)13(9)10-6-2-3-8-12(10)15/h4-5,7,9-10,13H,2-3,6,8H2,1H3/t9?,10-,13?/m1/s1.
What are the key properties of (2S)-2-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-one?
(2S)-2-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-one has a molecular weight of 224.73 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-one is sourced from PubChem (CID 158458221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).