6-acetyl-5-hydroxy-4-methyl-3-oxocyclohexa-1,5-dien-1-olate

C9H9O4- — CID 25201494

IUPAC6-acetyl-5-hydroxy-4-methyl-3-oxocyclohexa-1,5-dien-1-olate
SMILESCC(=O)C1=C(O)C(C)C(=O)C=C1[O-]
InChIInChI=1S/C9H10O4/c1-4-6(11)3-7(12)8(5(2)10)9(4)13/h3-4,12-13H,1-2H3/p-1
InChIKeySQDIEOIQBURNFA-UHFFFAOYSA-M
MW181.17 g/mol
LogP-0.15
Rot. Bonds1

About 6-acetyl-5-hydroxy-4-methyl-3-oxocyclohexa-1,5-dien-1-olate

6-acetyl-5-hydroxy-4-methyl-3-oxocyclohexa-1,5-dien-1-olate (PubChem CID 25201494) has the molecular formula C9H9O4- and a molecular weight of 181.17 g/mol. Its IUPAC name is 6-acetyl-5-hydroxy-4-methyl-3-oxocyclohexa-1,5-dien-1-olate.

Molecular Properties

Compound Name6-acetyl-5-hydroxy-4-methyl-3-oxocyclohexa-1,5-dien-1-olate
PubChem CID25201494
Molecular FormulaC9H9O4-
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Name6-acetyl-5-hydroxy-4-methyl-3-oxocyclohexa-1,5-dien-1-olate
SMILESCC(=O)C1=C(O)C(C)C(=O)C=C1[O-]
InChIInChI=1S/C9H10O4/c1-4-6(11)3-7(12)8(5(2)10)9(4)13/h3-4,12-13H,1-2H3/p-1
InChIKeySQDIEOIQBURNFA-UHFFFAOYSA-M
XLogP-0.15
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Npc68298
CID 550690
Acetylfilicinic acid
CID 537704
2,5-Cyclohexadiene-1,4-dione, 2-(1,1-dimethylethyl)-5-hydroxy-
CID 14496021
4-Ethyl-5-hydroxycyclohexa-3,5-diene-1,2-dione
CID 14951782
1-[(3R)-5-fluoro-6-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]ethanone
CID 167074189
1-[6-Hydroxy-4-methyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanone
CID 167074192
4-Hydroxy-6-methyl-3-propan-2-ylcyclohexa-2,4-dien-1-one
CID 165430614
3,5-Dihydroxy-4,4-dimethyl-6-(2-methyl-1-oxopropyl)-2,5-cyclohexadien-1-one
CID 14057341
4-Acetyl-5-hydroxy-6-methylidenecyclohexa-2,4-dien-1-one
CID 101574383
Methyl-filicinsaure
CID 129642696
4-Acetyl-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one
CID 25201495
Propionylfilicinic acid
CID 550863

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-5-hydroxy-4-methyl-3-oxocyclohexa-1,5-dien-1-olate?
The IUPAC name of 6-acetyl-5-hydroxy-4-methyl-3-oxocyclohexa-1,5-dien-1-olate (CID 25201494) is 6-acetyl-5-hydroxy-4-methyl-3-oxocyclohexa-1,5-dien-1-olate.
What is the SMILES notation for 6-acetyl-5-hydroxy-4-methyl-3-oxocyclohexa-1,5-dien-1-olate?
The canonical SMILES for 6-acetyl-5-hydroxy-4-methyl-3-oxocyclohexa-1,5-dien-1-olate is CC(=O)C1=C(O)C(C)C(=O)C=C1[O-].
What is the InChIKey of 6-acetyl-5-hydroxy-4-methyl-3-oxocyclohexa-1,5-dien-1-olate?
The InChIKey is SQDIEOIQBURNFA-UHFFFAOYSA-M. 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/p-1.
What are the key properties of 6-acetyl-5-hydroxy-4-methyl-3-oxocyclohexa-1,5-dien-1-olate?
6-acetyl-5-hydroxy-4-methyl-3-oxocyclohexa-1,5-dien-1-olate has a molecular weight of 181.17 g/mol, XLogP of -0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-5-hydroxy-4-methyl-3-oxocyclohexa-1,5-dien-1-olate is sourced from PubChem (CID 25201494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).