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

C9H10O4 — CID 149049652

IUPAC5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid
SMILESCC1C=C(C(=O)O)C=C(C(=O)O)C1
InChIInChI=1S/C9H10O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2,4-5H,3H2,1H3,(H,10,11)(H,12,13)
InChIKeyQJOINWOLULCTLW-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.05
Rot. Bonds2

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

5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid (PubChem CID 149049652) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid
PubChem CID149049652
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid
SMILESCC1C=C(C(=O)O)C=C(C(=O)O)C1
InChIInChI=1S/C9H10O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2,4-5H,3H2,1H3,(H,10,11)(H,12,13)
InChIKeyQJOINWOLULCTLW-UHFFFAOYSA-N
XLogP1.05
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 ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-carboxyphenyl)cyclohexa-1,3-diene-1,3-dicarboxylic acid
CID 144851334
4,5-dimethyl-3-oxocyclohexene-1-carboxylic acid
CID 59477065
3-methylcyclopentene-1-carboxylic acid
CID 12779737
cyclohepta-1,3,5-triene-1,3-dicarboxylic acid
CID 174365369
5-ethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 126711810
3-hydroxy-4,5-dimethylcyclohexene-1-carboxylic acid
CID 59477067
5-methylcyclohepta-1,3,5-triene-1,3-dicarboxylic acid
CID 143586482
(3S)-3-chlorocyclobutene-1-carboxylic acid
CID 134533701
5-acetylcyclohexa-1,3-diene-1,3-dicarboxamide
CID 123783966
3,6-dimethylcyclohexa-1,5-diene-1-carboxylic acid
CID 123404809
3-[[hydroxy-(1-oxo-4a,7-dihydro-4H-naphthalen-2-yl)methyl]-methylamino]-5-methylcyclohexa-1,3-diene-1-carboxylic acid
CID 123220978
6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 151206802

Frequently Asked Questions

What is the IUPAC name of 5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid?
The IUPAC name of 5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid (CID 149049652) is 5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid?
The canonical SMILES for 5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid is CC1C=C(C(=O)O)C=C(C(=O)O)C1.
What is the InChIKey of 5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid?
The InChIKey is QJOINWOLULCTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2,4-5H,3H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid?
5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid has a molecular weight of 182.17 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 149049652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).