1,4-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid

C10H12O4 — CID 22496637

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

About 1,4-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid

1,4-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 22496637) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 1,4-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1,4-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID22496637
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name1,4-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESCC1=CC(C(=O)O)C(C)(C(=O)O)C=C1
InChIInChI=1S/C10H12O4/c1-6-3-4-10(2,9(13)14)7(5-6)8(11)12/h3-5,7H,1-2H3,(H,11,12)(H,13,14)
InChIKeyIPIWYVWNQNHBFM-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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 1,4-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 22496637) is 1,4-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 1,4-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 1,4-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid is CC1=CC(C(=O)O)C(C)(C(=O)O)C=C1.
What is the InChIKey of 1,4-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is IPIWYVWNQNHBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-6-3-4-10(2,9(13)14)7(5-6)8(11)12/h3-5,7H,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 1,4-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
1,4-dimethylcyclohexa-3,5-diene-1,2-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-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 22496637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).