3-(3-hydroxyoxiran-2-yl)prop-2-enoic acid

C5H6O4 — CID 123311336

IUPAC3-(3-hydroxyoxiran-2-yl)prop-2-enoic acid
SMILESO=C(O)C=CC1OC1O
InChIInChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9-3/h1-3,5,8H,(H,6,7)
InChIKeyZMTIYWFCFATTLL-UHFFFAOYSA-N
MW130.10 g/mol
LogP-0.66
Rot. Bonds2

About 3-(3-hydroxyoxiran-2-yl)prop-2-enoic acid

3-(3-hydroxyoxiran-2-yl)prop-2-enoic acid (PubChem CID 123311336) has the molecular formula C5H6O4 and a molecular weight of 130.10 g/mol. Its IUPAC name is 3-(3-hydroxyoxiran-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-hydroxyoxiran-2-yl)prop-2-enoic acid
PubChem CID123311336
Molecular FormulaC5H6O4
Molecular Weight130.10 g/mol
Exact Mass130.03
IUPAC Name3-(3-hydroxyoxiran-2-yl)prop-2-enoic acid
SMILESO=C(O)C=CC1OC1O
InChIInChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9-3/h1-3,5,8H,(H,6,7)
InChIKeyZMTIYWFCFATTLL-UHFFFAOYSA-N
XLogP-0.66
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.10
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyoxiran-2-yl)prop-2-enoic acid?
The IUPAC name of 3-(3-hydroxyoxiran-2-yl)prop-2-enoic acid (CID 123311336) is 3-(3-hydroxyoxiran-2-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-hydroxyoxiran-2-yl)prop-2-enoic acid?
The canonical SMILES for 3-(3-hydroxyoxiran-2-yl)prop-2-enoic acid is O=C(O)C=CC1OC1O.
What is the InChIKey of 3-(3-hydroxyoxiran-2-yl)prop-2-enoic acid?
The InChIKey is ZMTIYWFCFATTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9-3/h1-3,5,8H,(H,6,7).
What are the key properties of 3-(3-hydroxyoxiran-2-yl)prop-2-enoic acid?
3-(3-hydroxyoxiran-2-yl)prop-2-enoic acid has a molecular weight of 130.10 g/mol, XLogP of -0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyoxiran-2-yl)prop-2-enoic acid is sourced from PubChem (CID 123311336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).