6-hydroxy-5-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one

C10H12O3 — CID 156787405

IUPAC6-hydroxy-5-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)C(=O)C1=CC=CC(=O)C1O
InChIInChI=1S/C10H12O3/c1-6(2)9(12)7-4-3-5-8(11)10(7)13/h3-6,10,13H,1-2H3
InChIKeyKQPMKIVOLPEOED-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.64
Rot. Bonds2

About 6-hydroxy-5-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one

6-hydroxy-5-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one (PubChem CID 156787405) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 6-hydroxy-5-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-hydroxy-5-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
PubChem CID156787405
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name6-hydroxy-5-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)C(=O)C1=CC=CC(=O)C1O
InChIInChI=1S/C10H12O3/c1-6(2)9(12)7-4-3-5-8(11)10(7)13/h3-6,10,13H,1-2H3
InChIKeyKQPMKIVOLPEOED-UHFFFAOYSA-N
XLogP0.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 6-hydroxy-5-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one (CID 156787405) is 6-hydroxy-5-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-hydroxy-5-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-hydroxy-5-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one is CC(C)C(=O)C1=CC=CC(=O)C1O.
What is the InChIKey of 6-hydroxy-5-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
The InChIKey is KQPMKIVOLPEOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-6(2)9(12)7-4-3-5-8(11)10(7)13/h3-6,10,13H,1-2H3.
What are the key properties of 6-hydroxy-5-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one?
6-hydroxy-5-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one has a molecular weight of 180.20 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 156787405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).