4-acetyl-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one

C9H10O4 — CID 25201495

IUPAC4-acetyl-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one
SMILESCC(=O)C1=C(O)C(C)C(=O)C=C1O
InChIInChI=1S/C9H10O4/c1-4-6(11)3-7(12)8(5(2)10)9(4)13/h3-4,12-13H,1-2H3
InChIKeySQDIEOIQBURNFA-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.05
Rot. Bonds1

About 4-acetyl-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one

4-acetyl-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one (PubChem CID 25201495) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 4-acetyl-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-acetyl-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one
PubChem CID25201495
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name4-acetyl-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one
SMILESCC(=O)C1=C(O)C(C)C(=O)C=C1O
InChIInChI=1S/C9H10O4/c1-4-6(11)3-7(12)8(5(2)10)9(4)13/h3-4,12-13H,1-2H3
InChIKeySQDIEOIQBURNFA-UHFFFAOYSA-N
XLogP1.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one?
The IUPAC name of 4-acetyl-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one (CID 25201495) is 4-acetyl-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-acetyl-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-acetyl-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one is CC(=O)C1=C(O)C(C)C(=O)C=C1O.
What is the InChIKey of 4-acetyl-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one?
The InChIKey is SQDIEOIQBURNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-4-6(11)3-7(12)8(5(2)10)9(4)13/h3-4,12-13H,1-2H3.
What are the key properties of 4-acetyl-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one?
4-acetyl-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one has a molecular weight of 182.17 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 25201495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).