3-oxobutanoic acid;pent-2-en-2-ol

C9H16O4 — CID 173446664

IUPAC3-oxobutanoic acid;pent-2-en-2-ol
SMILESCC(=O)CC(=O)O.CCC=C(C)O
InChIInChI=1S/C5H10O.C4H6O3/c1-3-4-5(2)6;1-3(5)2-4(6)7/h4,6H,3H2,1-2H3;2H2,1H3,(H,6,7)
InChIKeyWQZBDYRILZKYLV-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.91
Rot. Bonds3

About 3-oxobutanoic acid;pent-2-en-2-ol

3-oxobutanoic acid;pent-2-en-2-ol (PubChem CID 173446664) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 3-oxobutanoic acid;pent-2-en-2-ol.

Molecular Properties

Compound Name3-oxobutanoic acid;pent-2-en-2-ol
PubChem CID173446664
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name3-oxobutanoic acid;pent-2-en-2-ol
SMILESCC(=O)CC(=O)O.CCC=C(C)O
InChIInChI=1S/C5H10O.C4H6O3/c1-3-4-5(2)6;1-3(5)2-4(6)7/h4,6H,3H2,1-2H3;2H2,1H3,(H,6,7)
InChIKeyWQZBDYRILZKYLV-UHFFFAOYSA-N
XLogP1.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxobutanoic acid;pent-2-en-2-ol?
The IUPAC name of 3-oxobutanoic acid;pent-2-en-2-ol (CID 173446664) is 3-oxobutanoic acid;pent-2-en-2-ol.
What is the SMILES notation for 3-oxobutanoic acid;pent-2-en-2-ol?
The canonical SMILES for 3-oxobutanoic acid;pent-2-en-2-ol is CC(=O)CC(=O)O.CCC=C(C)O.
What is the InChIKey of 3-oxobutanoic acid;pent-2-en-2-ol?
The InChIKey is WQZBDYRILZKYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O.C4H6O3/c1-3-4-5(2)6;1-3(5)2-4(6)7/h4,6H,3H2,1-2H3;2H2,1H3,(H,6,7).
What are the key properties of 3-oxobutanoic acid;pent-2-en-2-ol?
3-oxobutanoic acid;pent-2-en-2-ol has a molecular weight of 188.22 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutanoic acid;pent-2-en-2-ol is sourced from PubChem (CID 173446664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).