3,4-dihydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid

C8H10O4 — CID 154986965

IUPAC3,4-dihydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1CC(O)=C(O)C=C1C(=O)O
InChIInChI=1S/C8H10O4/c1-4-2-6(9)7(10)3-5(4)8(11)12/h3-4,9-10H,2H2,1H3,(H,11,12)
InChIKeyZNQVBGPJIBIQGF-UHFFFAOYSA-N
MW170.16 g/mol
LogP1.36
Rot. Bonds1

About 3,4-dihydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid

3,4-dihydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 154986965) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 3,4-dihydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name3,4-dihydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID154986965
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name3,4-dihydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1CC(O)=C(O)C=C1C(=O)O
InChIInChI=1S/C8H10O4/c1-4-2-6(9)7(10)3-5(4)8(11)12/h3-4,9-10H,2H2,1H3,(H,11,12)
InChIKeyZNQVBGPJIBIQGF-UHFFFAOYSA-N
XLogP1.36
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

6-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid
CID 139471592
5-formyl-3-methyl-3,4-dihydronaphthalene-2-carboxylic acid
CID 91476204
3-tert-butyl-6-methyl-4-phenylmethoxycyclohexa-1,3-diene-1-carboxylic acid
CID 59453140
3-methylcyclobutene-1,2-diol
CID 88819177
ethyl 2,4-dihydroxy-6-methylcyclohexa-1,3-diene-1-carboxylate
CID 131849152
(1R,7R,9aS)-1-hydroxy-7,9a-dimethyl-1,2,3,7,8,9-hexahydrobenzo[7]annulene-6-carboxylic acid
CID 95790319
(5R)-5-acetyloxy-3-oxocyclopentene-1-carboxylic acid
CID 131142787
3-methylcyclopentene-1,2-dicarboxylic acid
CID 4162485
5-acetyl-4-methyl-3,4-dihydro-1H-pyridin-2-one
CID 2751318
(4R,6R)-6-hydroxy-4-methylcyclohexene-1-carboxylic acid
CID 45116545
5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid
CID 149049652
4,5-dimethyl-3-oxocyclohexene-1-carboxylic acid
CID 59477065

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 3,4-dihydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid (CID 154986965) is 3,4-dihydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 3,4-dihydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 3,4-dihydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid is CC1CC(O)=C(O)C=C1C(=O)O.
What is the InChIKey of 3,4-dihydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is ZNQVBGPJIBIQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-4-2-6(9)7(10)3-5(4)8(11)12/h3-4,9-10H,2H2,1H3,(H,11,12).
What are the key properties of 3,4-dihydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid?
3,4-dihydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 170.16 g/mol, XLogP of 1.36, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-6-methylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 154986965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).