2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-3-methylcyclohex-2-en-1-one

C16H19ClO2 — CID 134958637

IUPAC2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-3-methylcyclohex-2-en-1-one
SMILESCOc1cc(C)c(Cl)c(C)c1C1=C(C)CCCC1=O
InChIInChI=1S/C16H19ClO2/c1-9-6-5-7-12(18)14(9)15-11(3)16(17)10(2)8-13(15)19-4/h8H,5-7H2,1-4H3
InChIKeyTYHWWUJPMHBBGD-UHFFFAOYSA-N
MW278.78 g/mol
LogP4.49
Rot. Bonds2

About 2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-3-methylcyclohex-2-en-1-one

2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-3-methylcyclohex-2-en-1-one (PubChem CID 134958637) has the molecular formula C16H19ClO2 and a molecular weight of 278.78 g/mol. Its IUPAC name is 2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-3-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-3-methylcyclohex-2-en-1-one
PubChem CID134958637
Molecular FormulaC16H19ClO2
Molecular Weight278.78 g/mol
Exact Mass278.11
IUPAC Name2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-3-methylcyclohex-2-en-1-one
SMILESCOc1cc(C)c(Cl)c(C)c1C1=C(C)CCCC1=O
InChIInChI=1S/C16H19ClO2/c1-9-6-5-7-12(18)14(9)15-11(3)16(17)10(2)8-13(15)19-4/h8H,5-7H2,1-4H3
InChIKeyTYHWWUJPMHBBGD-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-3-methylcyclohex-2-en-1-one?
The IUPAC name of 2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-3-methylcyclohex-2-en-1-one (CID 134958637) is 2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-3-methylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-3-methylcyclohex-2-en-1-one?
The canonical SMILES for 2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-3-methylcyclohex-2-en-1-one is COc1cc(C)c(Cl)c(C)c1C1=C(C)CCCC1=O.
What is the InChIKey of 2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-3-methylcyclohex-2-en-1-one?
The InChIKey is TYHWWUJPMHBBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO2/c1-9-6-5-7-12(18)14(9)15-11(3)16(17)10(2)8-13(15)19-4/h8H,5-7H2,1-4H3.
What are the key properties of 2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-3-methylcyclohex-2-en-1-one?
2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-3-methylcyclohex-2-en-1-one has a molecular weight of 278.78 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-3-methylcyclohex-2-en-1-one is sourced from PubChem (CID 134958637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).