3-(3-oxocyclobutyl)prop-2-ynoic acid

C7H6O3 — CID 131256781

IUPAC3-(3-oxocyclobutyl)prop-2-ynoic acid
SMILESO=C(O)C#CC1CC(=O)C1
InChIInChI=1S/C7H6O3/c8-6-3-5(4-6)1-2-7(9)10/h5H,3-4H2,(H,9,10)
InChIKeyVVXMBZNBAMJCSY-UHFFFAOYSA-N
MW138.12 g/mol
LogP0.05
Rot. Bonds

About 3-(3-oxocyclobutyl)prop-2-ynoic acid

3-(3-oxocyclobutyl)prop-2-ynoic acid (PubChem CID 131256781) has the molecular formula C7H6O3 and a molecular weight of 138.12 g/mol. Its IUPAC name is 3-(3-oxocyclobutyl)prop-2-ynoic acid.

Molecular Properties

Compound Name3-(3-oxocyclobutyl)prop-2-ynoic acid
PubChem CID131256781
Molecular FormulaC7H6O3
Molecular Weight138.12 g/mol
Exact Mass138.03
IUPAC Name3-(3-oxocyclobutyl)prop-2-ynoic acid
SMILESO=C(O)C#CC1CC(=O)C1
InChIInChI=1S/C7H6O3/c8-6-3-5(4-6)1-2-7(9)10/h5H,3-4H2,(H,9,10)
InChIKeyVVXMBZNBAMJCSY-UHFFFAOYSA-N
XLogP0.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.12
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-2-(3-oxocyclobutyl)acetic acid
CID 129493888
2-amino-2-(3-oxocyclobutyl)acetic acid
CID 121208056
2-[2-(dicarboxymethyl)-4-oxocyclopentyl]propanedioic acid
CID 175344849
cis-(1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 27443852
2-acetyl-4-oxocyclopentane-1-carboxylic acid
CID 123330818
2-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 154356929
cis-(3S,5R)-3,5-dihydroxycyclohexan-1-one
CID 124561770
(5S)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 18647077
6-methyl-4-oxopiperidine-2-carboxylic acid
CID 78053770
trans-(1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylic acid
CID 124706942
(3-oxo-8-bicyclo[3.2.1]octanyl)carbamic acid
CID 156534278
2-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetic acid
CID 90987434

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxocyclobutyl)prop-2-ynoic acid?
The IUPAC name of 3-(3-oxocyclobutyl)prop-2-ynoic acid (CID 131256781) is 3-(3-oxocyclobutyl)prop-2-ynoic acid.
What is the SMILES notation for 3-(3-oxocyclobutyl)prop-2-ynoic acid?
The canonical SMILES for 3-(3-oxocyclobutyl)prop-2-ynoic acid is O=C(O)C#CC1CC(=O)C1.
What is the InChIKey of 3-(3-oxocyclobutyl)prop-2-ynoic acid?
The InChIKey is VVXMBZNBAMJCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3/c8-6-3-5(4-6)1-2-7(9)10/h5H,3-4H2,(H,9,10).
What are the key properties of 3-(3-oxocyclobutyl)prop-2-ynoic acid?
3-(3-oxocyclobutyl)prop-2-ynoic acid has a molecular weight of 138.12 g/mol, XLogP of 0.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxocyclobutyl)prop-2-ynoic acid is sourced from PubChem (CID 131256781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).