6-acetyl-4,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid

C9H10O5 — CID 67586083

IUPAC6-acetyl-4,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(=O)C1(O)C=C(O)C=CC1C(=O)O
InChIInChI=1S/C9H10O5/c1-5(10)9(14)4-6(11)2-3-7(9)8(12)13/h2-4,7,11,14H,1H3,(H,12,13)
InChIKeyKJMJULWCNAJGLW-UHFFFAOYSA-N
MW198.17 g/mol
LogP0.02
Rot. Bonds2

About 6-acetyl-4,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid

6-acetyl-4,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67586083) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is 6-acetyl-4,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-acetyl-4,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67586083
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name6-acetyl-4,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(=O)C1(O)C=C(O)C=CC1C(=O)O
InChIInChI=1S/C9H10O5/c1-5(10)9(14)4-6(11)2-3-7(9)8(12)13/h2-4,7,11,14H,1H3,(H,12,13)
InChIKeyKJMJULWCNAJGLW-UHFFFAOYSA-N
XLogP0.02
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-Acetylsalicylic acid
CID 17841705
2-Acetyl-3,5-dibromosalicylic acid
CID 57350758
o-Acetyltetrafluorosalicylic acid
CID 129797582
2,5-Dihydroxyphthalic acid
CID 23366592
5-Fluoro-3,4-dihydroxy-1-prop-2-enylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 176314125
p-Dihydroxy-phenylpyruvic acid
CID 129671812
2,3-Diacetylphloroglucinol
CID 132277502
1-Hydroxyphenyllactic acid
CID 177256113
Magnesium bis(6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate)
CID 71434987
ZINC bis(6-acetyl-6-hydroxycyclohexa-2,4-diene-1-carboxylate)
CID 170845352
6-Ethyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 17900828
6-Ethyl-5,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 17972240

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-4,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-acetyl-4,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid (CID 67586083) is 6-acetyl-4,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-acetyl-4,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-acetyl-4,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid is CC(=O)C1(O)C=C(O)C=CC1C(=O)O.
What is the InChIKey of 6-acetyl-4,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is KJMJULWCNAJGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c1-5(10)9(14)4-6(11)2-3-7(9)8(12)13/h2-4,7,11,14H,1H3,(H,12,13).
What are the key properties of 6-acetyl-4,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid?
6-acetyl-4,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 198.17 g/mol, XLogP of 0.02, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-4,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67586083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).