(1R,2S)-4-methylcyclohexa-3,5-diene-1,2-dicarboxylic acid

C9H10O4 — CID 175022944

IUPAC(1R,2S)-4-methylcyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESCC1=C[C@H](C(=O)O)[C@H](C(=O)O)C=C1
InChIInChI=1S/C9H10O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4,6-7H,1H3,(H,10,11)(H,12,13)/t6-,7+/m1/s1
InChIKeyURGXDZXBMIASOD-RQJHMYQMSA-N
MW182.17 g/mol
LogP0.90
Rot. Bonds2

About (1R,2S)-4-methylcyclohexa-3,5-diene-1,2-dicarboxylic acid

(1R,2S)-4-methylcyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 175022944) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is (1R,2S)-4-methylcyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S)-4-methylcyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID175022944
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name(1R,2S)-4-methylcyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESCC1=C[C@H](C(=O)O)[C@H](C(=O)O)C=C1
InChIInChI=1S/C9H10O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4,6-7H,1H3,(H,10,11)(H,12,13)/t6-,7+/m1/s1
InChIKeyURGXDZXBMIASOD-RQJHMYQMSA-N
XLogP0.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-4-methylcyclohexa-3,5-diene-1,2-diol
CID 25203479
1-(6-ethyl-3-methylcyclohexa-2,4-dien-1-yl)ethanone
CID 146332066
4-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 18387156
6-hydroxy-3-(hydroxymethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 89318782
6-methoxy-3-methylcyclohexa-2,4-dien-1-ol
CID 89265152
1,4-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 22496637
3-methylcyclopenta-2,4-diene-1-carbaldehyde
CID 131862306
3,6-dimethylcyclohexa-2,4-dien-1-ol
CID 154059355
1-(4,6-dimethylcyclohexa-2,4-dien-1-yl)ethanol
CID 90828048
4,5-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 91023883
(1S,6R)-3-phenyl-6-propan-2-ylcyclohexa-2,4-diene-1-carboxylic acid
CID 24745711
6-ethyl-4,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 70082463

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-4-methylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of (1R,2S)-4-methylcyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 175022944) is (1R,2S)-4-methylcyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for (1R,2S)-4-methylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for (1R,2S)-4-methylcyclohexa-3,5-diene-1,2-dicarboxylic acid is CC1=C[C@H](C(=O)O)[C@H](C(=O)O)C=C1.
What is the InChIKey of (1R,2S)-4-methylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is URGXDZXBMIASOD-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H10O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4,6-7H,1H3,(H,10,11)(H,12,13)/t6-,7+/m1/s1.
What are the key properties of (1R,2S)-4-methylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
(1R,2S)-4-methylcyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 182.17 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-4-methylcyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 175022944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).