3-(4-chloro-3-methoxyphenyl)-5,5-dimethylcyclohex-2-en-1-one

C15H17ClO2 — CID 79699690

IUPAC3-(4-chloro-3-methoxyphenyl)-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1cc(C2=CC(=O)CC(C)(C)C2)ccc1Cl
InChIInChI=1S/C15H17ClO2/c1-15(2)8-11(6-12(17)9-15)10-4-5-13(16)14(7-10)18-3/h4-7H,8-9H2,1-3H3
InChIKeyVWDZDQNPXHIURX-UHFFFAOYSA-N
MW264.75 g/mol
LogP4.12
Rot. Bonds2

About 3-(4-chloro-3-methoxyphenyl)-5,5-dimethylcyclohex-2-en-1-one

3-(4-chloro-3-methoxyphenyl)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 79699690) has the molecular formula C15H17ClO2 and a molecular weight of 264.75 g/mol. Its IUPAC name is 3-(4-chloro-3-methoxyphenyl)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(4-chloro-3-methoxyphenyl)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID79699690
Molecular FormulaC15H17ClO2
Molecular Weight264.75 g/mol
Exact Mass264.09
IUPAC Name3-(4-chloro-3-methoxyphenyl)-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1cc(C2=CC(=O)CC(C)(C)C2)ccc1Cl
InChIInChI=1S/C15H17ClO2/c1-15(2)8-11(6-12(17)9-15)10-4-5-13(16)14(7-10)18-3/h4-7H,8-9H2,1-3H3
InChIKeyVWDZDQNPXHIURX-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methoxyphenyl)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(4-chloro-3-methoxyphenyl)-5,5-dimethylcyclohex-2-en-1-one (CID 79699690) is 3-(4-chloro-3-methoxyphenyl)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(4-chloro-3-methoxyphenyl)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(4-chloro-3-methoxyphenyl)-5,5-dimethylcyclohex-2-en-1-one is COc1cc(C2=CC(=O)CC(C)(C)C2)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methoxyphenyl)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is VWDZDQNPXHIURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO2/c1-15(2)8-11(6-12(17)9-15)10-4-5-13(16)14(7-10)18-3/h4-7H,8-9H2,1-3H3.
What are the key properties of 3-(4-chloro-3-methoxyphenyl)-5,5-dimethylcyclohex-2-en-1-one?
3-(4-chloro-3-methoxyphenyl)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 264.75 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methoxyphenyl)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 79699690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).