2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-N-(4-methylphenyl)acetamide

C17H21NO3 — CID 4123428

IUPAC2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CC2=C(O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C17H21NO3/c1-11-4-6-12(7-5-11)18-16(21)8-13-14(19)9-17(2,3)10-15(13)20/h4-7,19H,8-10H2,1-3H3,(H,18,21)
InChIKeyCRFDIBOQQWICAA-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.52
Rot. Bonds3

About 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-N-(4-methylphenyl)acetamide

2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-N-(4-methylphenyl)acetamide (PubChem CID 4123428) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-N-(4-methylphenyl)acetamide
PubChem CID4123428
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CC2=C(O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C17H21NO3/c1-11-4-6-12(7-5-11)18-16(21)8-13-14(19)9-17(2,3)10-15(13)20/h4-7,19H,8-10H2,1-3H3,(H,18,21)
InChIKeyCRFDIBOQQWICAA-UHFFFAOYSA-N
XLogP3.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-N-(4-methylphenyl)acetamide (CID 4123428) is 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CC2=C(O)CC(C)(C)CC2=O)cc1.
What is the InChIKey of 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-N-(4-methylphenyl)acetamide?
The InChIKey is CRFDIBOQQWICAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11-4-6-12(7-5-11)18-16(21)8-13-14(19)9-17(2,3)10-15(13)20/h4-7,19H,8-10H2,1-3H3,(H,18,21).
What are the key properties of 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-N-(4-methylphenyl)acetamide?
2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-N-(4-methylphenyl)acetamide has a molecular weight of 287.36 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 4123428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).