(2,4-dihydroxy-3-oxobutyl) prop-2-enoate

C7H10O5 — CID 20744664

IUPAC(2,4-dihydroxy-3-oxobutyl) prop-2-enoate
SMILESC=CC(=O)OCC(O)C(=O)CO
InChIInChI=1S/C7H10O5/c1-2-7(11)12-4-6(10)5(9)3-8/h2,6,8,10H,1,3-4H2
InChIKeySGWGZTQZYGNNGH-UHFFFAOYSA-N
MW174.15 g/mol
LogP-1.36
Rot. Bonds5

About (2,4-dihydroxy-3-oxobutyl) prop-2-enoate

(2,4-dihydroxy-3-oxobutyl) prop-2-enoate (PubChem CID 20744664) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is (2,4-dihydroxy-3-oxobutyl) prop-2-enoate.

Molecular Properties

Compound Name(2,4-dihydroxy-3-oxobutyl) prop-2-enoate
PubChem CID20744664
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name(2,4-dihydroxy-3-oxobutyl) prop-2-enoate
SMILESC=CC(=O)OCC(O)C(=O)CO
InChIInChI=1S/C7H10O5/c1-2-7(11)12-4-6(10)5(9)3-8/h2,6,8,10H,1,3-4H2
InChIKeySGWGZTQZYGNNGH-UHFFFAOYSA-N
XLogP-1.36
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxy-3-oxobutyl) prop-2-enoate?
The IUPAC name of (2,4-dihydroxy-3-oxobutyl) prop-2-enoate (CID 20744664) is (2,4-dihydroxy-3-oxobutyl) prop-2-enoate.
What is the SMILES notation for (2,4-dihydroxy-3-oxobutyl) prop-2-enoate?
The canonical SMILES for (2,4-dihydroxy-3-oxobutyl) prop-2-enoate is C=CC(=O)OCC(O)C(=O)CO.
What is the InChIKey of (2,4-dihydroxy-3-oxobutyl) prop-2-enoate?
The InChIKey is SGWGZTQZYGNNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5/c1-2-7(11)12-4-6(10)5(9)3-8/h2,6,8,10H,1,3-4H2.
What are the key properties of (2,4-dihydroxy-3-oxobutyl) prop-2-enoate?
(2,4-dihydroxy-3-oxobutyl) prop-2-enoate has a molecular weight of 174.15 g/mol, XLogP of -1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxy-3-oxobutyl) prop-2-enoate is sourced from PubChem (CID 20744664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).