4-cyclopropyl-3-oxobutanoic acid

C7H10O3 — CID 90972731

IUPAC4-cyclopropyl-3-oxobutanoic acid
SMILESO=C(O)CC(=O)CC1CC1
InChIInChI=1S/C7H10O3/c8-6(4-7(9)10)3-5-1-2-5/h5H,1-4H2,(H,9,10)
InChIKeyZXIGBSKACCSDIS-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.83
Rot. Bonds4

About 4-cyclopropyl-3-oxobutanoic acid

4-cyclopropyl-3-oxobutanoic acid (PubChem CID 90972731) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 4-cyclopropyl-3-oxobutanoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-oxobutanoic acid
PubChem CID90972731
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name4-cyclopropyl-3-oxobutanoic acid
SMILESO=C(O)CC(=O)CC1CC1
InChIInChI=1S/C7H10O3/c8-6(4-7(9)10)3-5-1-2-5/h5H,1-4H2,(H,9,10)
InChIKeyZXIGBSKACCSDIS-UHFFFAOYSA-N
XLogP0.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.83
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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Related Compounds

1-cyclopentyl-3-(cyclopropylmethylamino)propan-2-one
CID 116557677
1-cyclopropyl-4-(methylamino)butan-2-one
CID 116561221
1-cyclopropyl-3-(thian-4-yl)propan-2-one
CID 83137106
propyl 4-cyclopropyl-3-oxobutanoate
CID 139840046
2-[4-(hydrazinylmethyl)cyclohexyl]acetic acid;hydrochloride
CID 118342954
1-cyclopropyl-4,4-dimethylpentan-2-one
CID 58286843
1-anilino-3-cyclopropylpropan-2-one
CID 116555451
1-cyclopropyl-3-[1-(methylamino)cyclohexyl]propan-2-one
CID 116575528
(2S)-2-[(2-cyclopropylacetyl)amino]pentanedioic acid
CID 61151881
3-cyclopropyl-2-oxopropane-1-sulfonyl fluoride
CID 165489849
ethane;1-(4-ethylcyclohexyl)butan-2-one
CID 154679041
1-[4-(ethylamino)cyclohexyl]butan-2-one
CID 89002199

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-oxobutanoic acid?
The IUPAC name of 4-cyclopropyl-3-oxobutanoic acid (CID 90972731) is 4-cyclopropyl-3-oxobutanoic acid.
What is the SMILES notation for 4-cyclopropyl-3-oxobutanoic acid?
The canonical SMILES for 4-cyclopropyl-3-oxobutanoic acid is O=C(O)CC(=O)CC1CC1.
What is the InChIKey of 4-cyclopropyl-3-oxobutanoic acid?
The InChIKey is ZXIGBSKACCSDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c8-6(4-7(9)10)3-5-1-2-5/h5H,1-4H2,(H,9,10).
What are the key properties of 4-cyclopropyl-3-oxobutanoic acid?
4-cyclopropyl-3-oxobutanoic acid has a molecular weight of 142.15 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-oxobutanoic acid is sourced from PubChem (CID 90972731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).