2-(cyclopropylmethyl)-3-oxobutanoic acid

C8H12O3 — CID 135150499

IUPAC2-(cyclopropylmethyl)-3-oxobutanoic acid
SMILESCC(=O)C(CC1CC1)C(=O)O
InChIInChI=1S/C8H12O3/c1-5(9)7(8(10)11)4-6-2-3-6/h6-7H,2-4H2,1H3,(H,10,11)
InChIKeyAPXLGOBRKGPGMC-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.08
Rot. Bonds4

About 2-(cyclopropylmethyl)-3-oxobutanoic acid

2-(cyclopropylmethyl)-3-oxobutanoic acid (PubChem CID 135150499) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-3-oxobutanoic acid.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-3-oxobutanoic acid
PubChem CID135150499
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name2-(cyclopropylmethyl)-3-oxobutanoic acid
SMILESCC(=O)C(CC1CC1)C(=O)O
InChIInChI=1S/C8H12O3/c1-5(9)7(8(10)11)4-6-2-3-6/h6-7H,2-4H2,1H3,(H,10,11)
InChIKeyAPXLGOBRKGPGMC-UHFFFAOYSA-N
XLogP1.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-3-oxobutanoic acid?
The IUPAC name of 2-(cyclopropylmethyl)-3-oxobutanoic acid (CID 135150499) is 2-(cyclopropylmethyl)-3-oxobutanoic acid.
What is the SMILES notation for 2-(cyclopropylmethyl)-3-oxobutanoic acid?
The canonical SMILES for 2-(cyclopropylmethyl)-3-oxobutanoic acid is CC(=O)C(CC1CC1)C(=O)O.
What is the InChIKey of 2-(cyclopropylmethyl)-3-oxobutanoic acid?
The InChIKey is APXLGOBRKGPGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-5(9)7(8(10)11)4-6-2-3-6/h6-7H,2-4H2,1H3,(H,10,11).
What are the key properties of 2-(cyclopropylmethyl)-3-oxobutanoic acid?
2-(cyclopropylmethyl)-3-oxobutanoic acid has a molecular weight of 156.18 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-3-oxobutanoic acid is sourced from PubChem (CID 135150499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).