2-acetyl-3-hydroxy-5-methylcyclohex-2-en-1-one

C9H12O3 — CID 20645535

IUPAC2-acetyl-3-hydroxy-5-methylcyclohex-2-en-1-one
SMILESCC(=O)C1=C(O)CC(C)CC1=O
InChIInChI=1S/C9H12O3/c1-5-3-7(11)9(6(2)10)8(12)4-5/h5,11H,3-4H2,1-2H3
InChIKeyXSCIJYWQEOUQDC-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.39
Rot. Bonds1

About 2-acetyl-3-hydroxy-5-methylcyclohex-2-en-1-one

2-acetyl-3-hydroxy-5-methylcyclohex-2-en-1-one (PubChem CID 20645535) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-acetyl-3-hydroxy-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-acetyl-3-hydroxy-5-methylcyclohex-2-en-1-one
PubChem CID20645535
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-acetyl-3-hydroxy-5-methylcyclohex-2-en-1-one
SMILESCC(=O)C1=C(O)CC(C)CC1=O
InChIInChI=1S/C9H12O3/c1-5-3-7(11)9(6(2)10)8(12)4-5/h5,11H,3-4H2,1-2H3
InChIKeyXSCIJYWQEOUQDC-UHFFFAOYSA-N
XLogP1.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-hydroxy-5-methylcyclohex-2-en-1-one?
The IUPAC name of 2-acetyl-3-hydroxy-5-methylcyclohex-2-en-1-one (CID 20645535) is 2-acetyl-3-hydroxy-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for 2-acetyl-3-hydroxy-5-methylcyclohex-2-en-1-one?
The canonical SMILES for 2-acetyl-3-hydroxy-5-methylcyclohex-2-en-1-one is CC(=O)C1=C(O)CC(C)CC1=O.
What is the InChIKey of 2-acetyl-3-hydroxy-5-methylcyclohex-2-en-1-one?
The InChIKey is XSCIJYWQEOUQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-5-3-7(11)9(6(2)10)8(12)4-5/h5,11H,3-4H2,1-2H3.
What are the key properties of 2-acetyl-3-hydroxy-5-methylcyclohex-2-en-1-one?
2-acetyl-3-hydroxy-5-methylcyclohex-2-en-1-one has a molecular weight of 168.19 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-hydroxy-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 20645535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).