but-2-ynyl 3-oxobutanoate

C8H10O3 — CID 10241009

IUPACbut-2-ynyl 3-oxobutanoate
SMILESCC#CCOC(=O)CC(C)=O
InChIInChI=1S/C8H10O3/c1-3-4-5-11-8(10)6-7(2)9/h5-6H2,1-2H3
InChIKeyKCJYABZUVIAIKZ-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.53
Rot. Bonds3

About but-2-ynyl 3-oxobutanoate

but-2-ynyl 3-oxobutanoate (PubChem CID 10241009) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is but-2-ynyl 3-oxobutanoate.

Molecular Properties

Compound Namebut-2-ynyl 3-oxobutanoate
PubChem CID10241009
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Namebut-2-ynyl 3-oxobutanoate
SMILESCC#CCOC(=O)CC(C)=O
InChIInChI=1S/C8H10O3/c1-3-4-5-11-8(10)6-7(2)9/h5-6H2,1-2H3
InChIKeyKCJYABZUVIAIKZ-UHFFFAOYSA-N
XLogP0.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 3-oxobutanoate?
The IUPAC name of but-2-ynyl 3-oxobutanoate (CID 10241009) is but-2-ynyl 3-oxobutanoate.
What is the SMILES notation for but-2-ynyl 3-oxobutanoate?
The canonical SMILES for but-2-ynyl 3-oxobutanoate is CC#CCOC(=O)CC(C)=O.
What is the InChIKey of but-2-ynyl 3-oxobutanoate?
The InChIKey is KCJYABZUVIAIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-3-4-5-11-8(10)6-7(2)9/h5-6H2,1-2H3.
What are the key properties of but-2-ynyl 3-oxobutanoate?
but-2-ynyl 3-oxobutanoate has a molecular weight of 154.16 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl 3-oxobutanoate is sourced from PubChem (CID 10241009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).