2-(2-methylprop-1-enyl)cyclopropane-1,1-dicarboxylic acid

C9H12O4 — CID 20558390

IUPAC2-(2-methylprop-1-enyl)cyclopropane-1,1-dicarboxylic acid
SMILESCC(C)=CC1CC1(C(=O)O)C(=O)O
InChIInChI=1S/C9H12O4/c1-5(2)3-6-4-9(6,7(10)11)8(12)13/h3,6H,4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyLXSWIAOJJXXDPW-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.13
Rot. Bonds3

About 2-(2-methylprop-1-enyl)cyclopropane-1,1-dicarboxylic acid

2-(2-methylprop-1-enyl)cyclopropane-1,1-dicarboxylic acid (PubChem CID 20558390) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-(2-methylprop-1-enyl)cyclopropane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name2-(2-methylprop-1-enyl)cyclopropane-1,1-dicarboxylic acid
PubChem CID20558390
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2-(2-methylprop-1-enyl)cyclopropane-1,1-dicarboxylic acid
SMILESCC(C)=CC1CC1(C(=O)O)C(=O)O
InChIInChI=1S/C9H12O4/c1-5(2)3-6-4-9(6,7(10)11)8(12)13/h3,6H,4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyLXSWIAOJJXXDPW-UHFFFAOYSA-N
XLogP1.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,1-dimethyl-2-(2-methylprop-1-enyl)cyclopropane
CID 520632
tert-butyl 1-methyl-2-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 141102764
1,1-dimethyl-2-(2-methylprop-1-enyl)cyclopropane;formyl chloride
CID 159817831
2-ethenyl-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]cyclopropane-1-carboxylic acid
CID 174563489
trans-(1S,3S)-1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 18600063
(2S)-2-fluorocyclopropane-1,1-dicarboxylic acid
CID 93497127
cis-(1S,2S)-2-ethenyl-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid
CID 56601612
1-(but-2-en-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 123956596
2-methylsulfonylcyclopropane-1,1-dicarboxylic acid
CID 131605555
2,5-dihydroxycyclohexane-1,1-dicarboxylic acid
CID 150758409
cyclopropane-1,1,2-tricarboxylic acid;trihydrochloride
CID 66750138
(1R)-1,2-dimethylcyclopropane-1-carboxylic acid
CID 69400955

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-1-enyl)cyclopropane-1,1-dicarboxylic acid?
The IUPAC name of 2-(2-methylprop-1-enyl)cyclopropane-1,1-dicarboxylic acid (CID 20558390) is 2-(2-methylprop-1-enyl)cyclopropane-1,1-dicarboxylic acid.
What is the SMILES notation for 2-(2-methylprop-1-enyl)cyclopropane-1,1-dicarboxylic acid?
The canonical SMILES for 2-(2-methylprop-1-enyl)cyclopropane-1,1-dicarboxylic acid is CC(C)=CC1CC1(C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-methylprop-1-enyl)cyclopropane-1,1-dicarboxylic acid?
The InChIKey is LXSWIAOJJXXDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-5(2)3-6-4-9(6,7(10)11)8(12)13/h3,6H,4H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-(2-methylprop-1-enyl)cyclopropane-1,1-dicarboxylic acid?
2-(2-methylprop-1-enyl)cyclopropane-1,1-dicarboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-1-enyl)cyclopropane-1,1-dicarboxylic acid is sourced from PubChem (CID 20558390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).