1,4-dimethylcyclohexa-2,5-diene-1,4-dicarboxylic acid

C10H12O4 — CID 22340681

IUPAC1,4-dimethylcyclohexa-2,5-diene-1,4-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC(C)(C(=O)O)C=C1
InChIInChI=1S/C10H12O4/c1-9(7(11)12)3-5-10(2,6-4-9)8(13)14/h3-6H,1-2H3,(H,11,12)(H,13,14)
InChIKeyRTENAKJJHRFTGN-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.29
Rot. Bonds2

About 1,4-dimethylcyclohexa-2,5-diene-1,4-dicarboxylic acid

1,4-dimethylcyclohexa-2,5-diene-1,4-dicarboxylic acid (PubChem CID 22340681) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 1,4-dimethylcyclohexa-2,5-diene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name1,4-dimethylcyclohexa-2,5-diene-1,4-dicarboxylic acid
PubChem CID22340681
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name1,4-dimethylcyclohexa-2,5-diene-1,4-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC(C)(C(=O)O)C=C1
InChIInChI=1S/C10H12O4/c1-9(7(11)12)3-5-10(2,6-4-9)8(13)14/h3-6H,1-2H3,(H,11,12)(H,13,14)
InChIKeyRTENAKJJHRFTGN-UHFFFAOYSA-N
XLogP1.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-methylcyclohexa-2,5-diene-1,4-dicarboxylic acid
CID 22623526
(2Z,5Z)-7-amino-4,7-dimethylazocine-4-carboxylic acid
CID 142077884
1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,8-dicarboxylic acid
CID 139246444
1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid
CID 54367476
6-(5-amino-2,4,4-trimethyl-5-oxopentan-2-yl)oxy-1,6-dimethylcycloocta-2,4,7-triene-1-carboxylic acid
CID 123782759
ethane;4-(ethylamino)-1-methylcyclohepta-2,4,6-triene-1-carboxylic acid
CID 145400780
3-aminooxycarbonyl-1-methylcyclopenta-2,4-diene-1-carboxylic acid
CID 121286692
acetic acid
CID 158444727
1,2,3,3-tetramethylcyclopropane-1,2-dicarboxylic acid
CID 21453253
acetic acid;sulfanediol
CID 87083890
4-chloro-1-methylcyclohex-2-ene-1-carboxylic acid
CID 12625643
2-(aminomethyl)-6-methyl-1H-cyclohepta[d]imidazol-3-ium-6-carboxylic acid
CID 142560397

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclohexa-2,5-diene-1,4-dicarboxylic acid?
The IUPAC name of 1,4-dimethylcyclohexa-2,5-diene-1,4-dicarboxylic acid (CID 22340681) is 1,4-dimethylcyclohexa-2,5-diene-1,4-dicarboxylic acid.
What is the SMILES notation for 1,4-dimethylcyclohexa-2,5-diene-1,4-dicarboxylic acid?
The canonical SMILES for 1,4-dimethylcyclohexa-2,5-diene-1,4-dicarboxylic acid is CC1(C(=O)O)C=CC(C)(C(=O)O)C=C1.
What is the InChIKey of 1,4-dimethylcyclohexa-2,5-diene-1,4-dicarboxylic acid?
The InChIKey is RTENAKJJHRFTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-9(7(11)12)3-5-10(2,6-4-9)8(13)14/h3-6H,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 1,4-dimethylcyclohexa-2,5-diene-1,4-dicarboxylic acid?
1,4-dimethylcyclohexa-2,5-diene-1,4-dicarboxylic acid has a molecular weight of 196.20 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclohexa-2,5-diene-1,4-dicarboxylic acid is sourced from PubChem (CID 22340681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).