1-hydroxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C9H10O5 — CID 174332346

IUPAC1-hydroxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1C(C(=O)O)=CC=CC1(O)C(=O)O
InChIInChI=1S/C9H10O5/c1-5-6(7(10)11)3-2-4-9(5,14)8(12)13/h2-5,14H,1H3,(H,10,11)(H,12,13)
InChIKeyCZCQIDMBRMGRQC-UHFFFAOYSA-N
MW198.17 g/mol
LogP0.02
Rot. Bonds2

About 1-hydroxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-hydroxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174332346) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is 1-hydroxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-hydroxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174332346
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name1-hydroxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1C(C(=O)O)=CC=CC1(O)C(=O)O
InChIInChI=1S/C9H10O5/c1-5-6(7(10)11)3-2-4-9(5,14)8(12)13/h2-5,14H,1H3,(H,10,11)(H,12,13)
InChIKeyCZCQIDMBRMGRQC-UHFFFAOYSA-N
XLogP0.02
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
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 ≤ 103

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Related Compounds

2-methylcyclohexa-3,5-diene-1,1,3-tricarboxylic acid
CID 151386105
1-(2-hydroxyethylamino)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 172682763
2-methyl-1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161217397
2-methyl-1-(4-methylphenyl)sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-2-one
CID 159143196
1-benzoyloxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 160734961
2-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 158246523
1-[hydroxy(propyl)phosphoryl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine
CID 159083638
(1R)-1-(4-iodo-2-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174649137
5-chloro-5,6-dimethylcyclohexa-1,3-diene-1-carbonyl chloride
CID 173295029
5,5,6-triaminocyclohexa-1,3-diene-1-carboxylic acid
CID 141270377
1-(difluoromethyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;nitrobenzene
CID 174847198
(1-hydroxy-5,6-dimethylcyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 150290031

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-hydroxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174332346) is 1-hydroxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-hydroxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-hydroxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1C(C(=O)O)=CC=CC1(O)C(=O)O.
What is the InChIKey of 1-hydroxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is CZCQIDMBRMGRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c1-5-6(7(10)11)3-2-4-9(5,14)8(12)13/h2-5,14H,1H3,(H,10,11)(H,12,13).
What are the key properties of 1-hydroxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-hydroxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 198.17 g/mol, XLogP of 0.02, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174332346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).