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

C12H14O4 — CID 151940722

IUPAC1-cyclopropyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=CC(C(=O)O)(C2CC2)CC(C(=O)O)=C1
InChIInChI=1S/C12H14O4/c1-7-4-8(10(13)14)6-12(5-7,11(15)16)9-2-3-9/h4-5,9H,2-3,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyTUPPLIVOEPGQHV-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.83
Rot. Bonds3

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

1-cyclopropyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 151940722) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 1-cyclopropyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID151940722
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name1-cyclopropyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=CC(C(=O)O)(C2CC2)CC(C(=O)O)=C1
InChIInChI=1S/C12H14O4/c1-7-4-8(10(13)14)6-12(5-7,11(15)16)9-2-3-9/h4-5,9H,2-3,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyTUPPLIVOEPGQHV-UHFFFAOYSA-N
XLogP1.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(methoxymethyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 151357470
5-methyl-1-(2-propan-2-ylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174840603
1-[(4-ethylphenyl)methyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 151121661
1-(3-bromophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150667413
1-(3-cyanophenyl)-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174640659
7-methyl-6-oxabicyclo[3.1.1]hepta-3,5(7)-diene-1,3-dicarboxylic acid
CID 174645796
5-methyl-1,2-dihydropyridine-3-carboxylic acid
CID 170963915
1,5-bis(methoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 70614098
5-acetyl-1-(cyclobutylmethyl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174616635
5-(4-ethylidenecyclohexyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 152620296
5-fluoro-4-hydroxy-3,5-dimethoxycyclohexa-1,3-diene-1-carboxylic acid
CID 141006595
5-(methoxymethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 151938996

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-cyclopropyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 151940722) is 1-cyclopropyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-cyclopropyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-cyclopropyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1=CC(C(=O)O)(C2CC2)CC(C(=O)O)=C1.
What is the InChIKey of 1-cyclopropyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is TUPPLIVOEPGQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-7-4-8(10(13)14)6-12(5-7,11(15)16)9-2-3-9/h4-5,9H,2-3,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 1-cyclopropyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-cyclopropyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 222.24 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 151940722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).