2-(2-oxoethyl)cyclopropane-1-carboxylic acid

C6H8O3 — CID 91091325

IUPAC2-(2-oxoethyl)cyclopropane-1-carboxylic acid
SMILESO=CCC1CC1C(=O)O
InChIInChI=1S/C6H8O3/c7-2-1-4-3-5(4)6(8)9/h2,4-5H,1,3H2,(H,8,9)
InChIKeyHGVLTMXPCQSRPL-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.30
Rot. Bonds3

About 2-(2-oxoethyl)cyclopropane-1-carboxylic acid

2-(2-oxoethyl)cyclopropane-1-carboxylic acid (PubChem CID 91091325) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 2-(2-oxoethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-oxoethyl)cyclopropane-1-carboxylic acid
PubChem CID91091325
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name2-(2-oxoethyl)cyclopropane-1-carboxylic acid
SMILESO=CCC1CC1C(=O)O
InChIInChI=1S/C6H8O3/c7-2-1-4-3-5(4)6(8)9/h2,4-5H,1,3H2,(H,8,9)
InChIKeyHGVLTMXPCQSRPL-UHFFFAOYSA-N
XLogP0.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2R)-2-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 10654204
trans-(1S,2R)-2-(fluoromethyl)cyclopropane-1-carboxylic acid
CID 162341780
trans-(1S,2R)-2-(2-methylpropyl)cyclopropane-1-carboxylic acid
CID 94420067
2-(aminomethyl)cyclopropane-1-carboxylic acid;hydrochloride
CID 78144501
cis-(1S,2R)-2-(2-hydroxyethyl)cyclopropane-1-carboxylic acid
CID 146256670
2-[(1R,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetaldehyde
CID 173016577
2-(3-amino-2-hydroxypropyl)cyclopropane-1-carboxylic acid;hydrochloride
CID 166410338
2-[(Z)-hex-3-enyl]cyclopropane-1-carboxylic acid
CID 67318470
2-[(cyclohexylmethylamino)methyl]cyclopropane-1-carboxylic acid
CID 115221553
cis-(1R,2S)-cyclopropane-1,2-dicarboxylic acid
CID 726455
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
4,5-dipropylcyclohexane-1,2-dicarboxylic acid
CID 58183345

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxoethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(2-oxoethyl)cyclopropane-1-carboxylic acid (CID 91091325) is 2-(2-oxoethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(2-oxoethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(2-oxoethyl)cyclopropane-1-carboxylic acid is O=CCC1CC1C(=O)O.
What is the InChIKey of 2-(2-oxoethyl)cyclopropane-1-carboxylic acid?
The InChIKey is HGVLTMXPCQSRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c7-2-1-4-3-5(4)6(8)9/h2,4-5H,1,3H2,(H,8,9).
What are the key properties of 2-(2-oxoethyl)cyclopropane-1-carboxylic acid?
2-(2-oxoethyl)cyclopropane-1-carboxylic acid has a molecular weight of 128.13 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxoethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 91091325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).