6-[(4-chlorophenyl)methyl]-5-hydroxycyclohex-3-en-1-one

C13H13ClO2 — CID 57193165

IUPAC6-[(4-chlorophenyl)methyl]-5-hydroxycyclohex-3-en-1-one
SMILESO=C1CC=CC(O)C1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClO2/c14-10-6-4-9(5-7-10)8-11-12(15)2-1-3-13(11)16/h1-2,4-7,11-12,15H,3,8H2
InChIKeyDVWJKWVKRWGIDG-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.39
Rot. Bonds2

About 6-[(4-chlorophenyl)methyl]-5-hydroxycyclohex-3-en-1-one

6-[(4-chlorophenyl)methyl]-5-hydroxycyclohex-3-en-1-one (PubChem CID 57193165) has the molecular formula C13H13ClO2 and a molecular weight of 236.70 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-5-hydroxycyclohex-3-en-1-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-5-hydroxycyclohex-3-en-1-one
PubChem CID57193165
Molecular FormulaC13H13ClO2
Molecular Weight236.70 g/mol
Exact Mass236.06
IUPAC Name6-[(4-chlorophenyl)methyl]-5-hydroxycyclohex-3-en-1-one
SMILESO=C1CC=CC(O)C1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClO2/c14-10-6-4-9(5-7-10)8-11-12(15)2-1-3-13(11)16/h1-2,4-7,11-12,15H,3,8H2
InChIKeyDVWJKWVKRWGIDG-UHFFFAOYSA-N
XLogP2.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-5-hydroxycyclohex-3-en-1-one?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-5-hydroxycyclohex-3-en-1-one (CID 57193165) is 6-[(4-chlorophenyl)methyl]-5-hydroxycyclohex-3-en-1-one.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-5-hydroxycyclohex-3-en-1-one?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-5-hydroxycyclohex-3-en-1-one is O=C1CC=CC(O)C1Cc1ccc(Cl)cc1.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-5-hydroxycyclohex-3-en-1-one?
The InChIKey is DVWJKWVKRWGIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO2/c14-10-6-4-9(5-7-10)8-11-12(15)2-1-3-13(11)16/h1-2,4-7,11-12,15H,3,8H2.
What are the key properties of 6-[(4-chlorophenyl)methyl]-5-hydroxycyclohex-3-en-1-one?
6-[(4-chlorophenyl)methyl]-5-hydroxycyclohex-3-en-1-one has a molecular weight of 236.70 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-5-hydroxycyclohex-3-en-1-one is sourced from PubChem (CID 57193165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).