(E)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]but-2-en-1-one

C7H10O3 — CID 141111968

IUPAC(E)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]but-2-en-1-one
SMILESC/C=C/C(=O)[C@@]1(CO)CO1
InChIInChI=1S/C7H10O3/c1-2-3-6(9)7(4-8)5-10-7/h2-3,8H,4-5H2,1H3/b3-2+/t7-/m1/s1
InChIKeyXWPJNWXYRXLOHK-TYWZFMJISA-N
MW142.15 g/mol
LogP-0.11
Rot. Bonds3

About (E)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]but-2-en-1-one

(E)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]but-2-en-1-one (PubChem CID 141111968) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is (E)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]but-2-en-1-one
PubChem CID141111968
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name(E)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]but-2-en-1-one
SMILESC/C=C/C(=O)[C@@]1(CO)CO1
InChIInChI=1S/C7H10O3/c1-2-3-6(9)7(4-8)5-10-7/h2-3,8H,4-5H2,1H3/b3-2+/t7-/m1/s1
InChIKeyXWPJNWXYRXLOHK-TYWZFMJISA-N
XLogP-0.11
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
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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Related Compounds

2-Crotonoyl-2-methyloxirane
CID 14196628
2-(Hydroxymethyl)-2,5-dimethylfuran-3-one
CID 85658931
1,2-Dihydroxy-2-methylhex-4-en-3-one
CID 175141949

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]but-2-en-1-one (CID 141111968) is (E)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]but-2-en-1-one is C/C=C/C(=O)[C@@]1(CO)CO1.
What is the InChIKey of (E)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]but-2-en-1-one?
The InChIKey is XWPJNWXYRXLOHK-TYWZFMJISA-N. The full InChI is InChI=1S/C7H10O3/c1-2-3-6(9)7(4-8)5-10-7/h2-3,8H,4-5H2,1H3/b3-2+/t7-/m1/s1.
What are the key properties of (E)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]but-2-en-1-one?
(E)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]but-2-en-1-one has a molecular weight of 142.15 g/mol, XLogP of -0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]but-2-en-1-one is sourced from PubChem (CID 141111968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).