4-acetyl-5-hydroxy-2-methyl-6-methylidenecyclohexa-2,4-dien-1-one

C10H10O3 — CID 137287102

IUPAC4-acetyl-5-hydroxy-2-methyl-6-methylidenecyclohexa-2,4-dien-1-one
SMILESC=C1C(=O)C(C)=CC(C(C)=O)=C1O
InChIInChI=1S/C10H10O3/c1-5-4-8(7(3)11)10(13)6(2)9(5)12/h4,13H,2H2,1,3H3
InChIKeyKPYMODXRSSIYIB-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.47
Rot. Bonds1

About 4-acetyl-5-hydroxy-2-methyl-6-methylidenecyclohexa-2,4-dien-1-one

4-acetyl-5-hydroxy-2-methyl-6-methylidenecyclohexa-2,4-dien-1-one (PubChem CID 137287102) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 4-acetyl-5-hydroxy-2-methyl-6-methylidenecyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-acetyl-5-hydroxy-2-methyl-6-methylidenecyclohexa-2,4-dien-1-one
PubChem CID137287102
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name4-acetyl-5-hydroxy-2-methyl-6-methylidenecyclohexa-2,4-dien-1-one
SMILESC=C1C(=O)C(C)=CC(C(C)=O)=C1O
InChIInChI=1S/C10H10O3/c1-5-4-8(7(3)11)10(13)6(2)9(5)12/h4,13H,2H2,1,3H3
InChIKeyKPYMODXRSSIYIB-UHFFFAOYSA-N
XLogP1.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-hydroxy-2-methyl-6-methylidenecyclohexa-2,4-dien-1-one?
The IUPAC name of 4-acetyl-5-hydroxy-2-methyl-6-methylidenecyclohexa-2,4-dien-1-one (CID 137287102) is 4-acetyl-5-hydroxy-2-methyl-6-methylidenecyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-acetyl-5-hydroxy-2-methyl-6-methylidenecyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-acetyl-5-hydroxy-2-methyl-6-methylidenecyclohexa-2,4-dien-1-one is C=C1C(=O)C(C)=CC(C(C)=O)=C1O.
What is the InChIKey of 4-acetyl-5-hydroxy-2-methyl-6-methylidenecyclohexa-2,4-dien-1-one?
The InChIKey is KPYMODXRSSIYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-5-4-8(7(3)11)10(13)6(2)9(5)12/h4,13H,2H2,1,3H3.
What are the key properties of 4-acetyl-5-hydroxy-2-methyl-6-methylidenecyclohexa-2,4-dien-1-one?
4-acetyl-5-hydroxy-2-methyl-6-methylidenecyclohexa-2,4-dien-1-one has a molecular weight of 178.19 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-hydroxy-2-methyl-6-methylidenecyclohexa-2,4-dien-1-one is sourced from PubChem (CID 137287102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).