3-[(4-chlorophenyl)methyl]-2-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one

C16H19ClO2 — CID 19771303

IUPAC3-[(4-chlorophenyl)methyl]-2-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one
SMILESCC1CC(C)(C)C(=O)C(O)=C1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H19ClO2/c1-10-9-16(2,3)15(19)14(18)13(10)8-11-4-6-12(17)7-5-11/h4-7,10,18H,8-9H2,1-3H3
InChIKeyPUTTUMSTDLVACJ-UHFFFAOYSA-N
MW278.78 g/mol
LogP4.33
Rot. Bonds2

About 3-[(4-chlorophenyl)methyl]-2-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one

3-[(4-chlorophenyl)methyl]-2-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one (PubChem CID 19771303) has the molecular formula C16H19ClO2 and a molecular weight of 278.78 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one
PubChem CID19771303
Molecular FormulaC16H19ClO2
Molecular Weight278.78 g/mol
Exact Mass278.11
IUPAC Name3-[(4-chlorophenyl)methyl]-2-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one
SMILESCC1CC(C)(C)C(=O)C(O)=C1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H19ClO2/c1-10-9-16(2,3)15(19)14(18)13(10)8-11-4-6-12(17)7-5-11/h4-7,10,18H,8-9H2,1-3H3
InChIKeyPUTTUMSTDLVACJ-UHFFFAOYSA-N
XLogP4.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-2-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one (CID 19771303) is 3-[(4-chlorophenyl)methyl]-2-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one is CC1CC(C)(C)C(=O)C(O)=C1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one?
The InChIKey is PUTTUMSTDLVACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO2/c1-10-9-16(2,3)15(19)14(18)13(10)8-11-4-6-12(17)7-5-11/h4-7,10,18H,8-9H2,1-3H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-2-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one?
3-[(4-chlorophenyl)methyl]-2-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one has a molecular weight of 278.78 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-2-hydroxy-4,6,6-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 19771303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).