2-methyl-2-prop-2-enylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C12H14O4 — CID 174869772

IUPAC2-methyl-2-prop-2-enylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESC=CCC1(C)C(C(=O)O)=CC=CC1C(=O)O
InChIInChI=1S/C12H14O4/c1-3-7-12(2)8(10(13)14)5-4-6-9(12)11(15)16/h3-6,8H,1,7H2,2H3,(H,13,14)(H,15,16)
InChIKeyFAYQLSSRNPRZFN-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.85
Rot. Bonds4

About 2-methyl-2-prop-2-enylcyclohexa-3,5-diene-1,3-dicarboxylic acid

2-methyl-2-prop-2-enylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174869772) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-methyl-2-prop-2-enylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-methyl-2-prop-2-enylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174869772
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-methyl-2-prop-2-enylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESC=CCC1(C)C(C(=O)O)=CC=CC1C(=O)O
InChIInChI=1S/C12H14O4/c1-3-7-12(2)8(10(13)14)5-4-6-9(12)11(15)16/h3-6,8H,1,7H2,2H3,(H,13,14)(H,15,16)
InChIKeyFAYQLSSRNPRZFN-UHFFFAOYSA-N
XLogP1.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.85
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

2-[(dimethylamino)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150020784
2-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-ol
CID 174356405
bis(6-ethyl-5,6-dimethylcyclohexa-2,4-dien-1-yl)methanone
CID 175300526
2-prop-2-enylcyclopenta-2,4-diene-1-carboxylic acid
CID 101454997
(4R,5S)-5-methyl-4-propan-2-yl-5-prop-2-enylcyclopent-2-en-1-one
CID 131109256
(3S,4R)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methyl-3-prop-2-enyloxetan-2-one
CID 102163320
6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 67238037
cyclohexa-2,4-diene-1,1,2-tricarboxylic acid
CID 154263741
6-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid
CID 149363120
2-(2,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde
CID 131713932
6-ethylsulfanyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 70067342
6-(2-carboxyphenyl)-6-fluoro-5-(2-oxoethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 141414677

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-prop-2-enylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 2-methyl-2-prop-2-enylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174869772) is 2-methyl-2-prop-2-enylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-methyl-2-prop-2-enylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2-methyl-2-prop-2-enylcyclohexa-3,5-diene-1,3-dicarboxylic acid is C=CCC1(C)C(C(=O)O)=CC=CC1C(=O)O.
What is the InChIKey of 2-methyl-2-prop-2-enylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is FAYQLSSRNPRZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-7-12(2)8(10(13)14)5-4-6-9(12)11(15)16/h3-6,8H,1,7H2,2H3,(H,13,14)(H,15,16).
What are the key properties of 2-methyl-2-prop-2-enylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
2-methyl-2-prop-2-enylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 222.24 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-prop-2-enylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174869772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).