prop-2-enyl 3-(hydroxymethyl)oxirane-2-carboxylate

C7H10O4 — CID 19093089

IUPACprop-2-enyl 3-(hydroxymethyl)oxirane-2-carboxylate
SMILESC=CCOC(=O)C1OC1CO
InChIInChI=1S/C7H10O4/c1-2-3-10-7(9)6-5(4-8)11-6/h2,5-6,8H,1,3-4H2
InChIKeyAFBJNRHMBGEWBK-UHFFFAOYSA-N
MW158.15 g/mol
LogP-0.52
Rot. Bonds4

About prop-2-enyl 3-(hydroxymethyl)oxirane-2-carboxylate

prop-2-enyl 3-(hydroxymethyl)oxirane-2-carboxylate (PubChem CID 19093089) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is prop-2-enyl 3-(hydroxymethyl)oxirane-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3-(hydroxymethyl)oxirane-2-carboxylate
PubChem CID19093089
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Nameprop-2-enyl 3-(hydroxymethyl)oxirane-2-carboxylate
SMILESC=CCOC(=O)C1OC1CO
InChIInChI=1S/C7H10O4/c1-2-3-10-7(9)6-5(4-8)11-6/h2,5-6,8H,1,3-4H2
InChIKeyAFBJNRHMBGEWBK-UHFFFAOYSA-N
XLogP-0.52
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-(hydroxymethyl)oxirane-2-carboxylate?
The IUPAC name of prop-2-enyl 3-(hydroxymethyl)oxirane-2-carboxylate (CID 19093089) is prop-2-enyl 3-(hydroxymethyl)oxirane-2-carboxylate.
What is the SMILES notation for prop-2-enyl 3-(hydroxymethyl)oxirane-2-carboxylate?
The canonical SMILES for prop-2-enyl 3-(hydroxymethyl)oxirane-2-carboxylate is C=CCOC(=O)C1OC1CO.
What is the InChIKey of prop-2-enyl 3-(hydroxymethyl)oxirane-2-carboxylate?
The InChIKey is AFBJNRHMBGEWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-2-3-10-7(9)6-5(4-8)11-6/h2,5-6,8H,1,3-4H2.
What are the key properties of prop-2-enyl 3-(hydroxymethyl)oxirane-2-carboxylate?
prop-2-enyl 3-(hydroxymethyl)oxirane-2-carboxylate has a molecular weight of 158.15 g/mol, XLogP of -0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-(hydroxymethyl)oxirane-2-carboxylate is sourced from PubChem (CID 19093089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).