1-[(2S,3R)-3-but-3-enyloxiran-2-yl]ethanone

C8H12O2 — CID 93497905

IUPAC1-[(2S,3R)-3-but-3-enyloxiran-2-yl]ethanone
SMILESC=CCC[C@H]1O[C@@H]1C(C)=O
InChIInChI=1S/C8H12O2/c1-3-4-5-7-8(10-7)6(2)9/h3,7-8H,1,4-5H2,2H3/t7-,8-/m1/s1
InChIKeyHZICUOYGJFWSRG-HTQZYQBOSA-N
MW140.18 g/mol
LogP1.31
Rot. Bonds4

About 1-[(2S,3R)-3-but-3-enyloxiran-2-yl]ethanone

1-[(2S,3R)-3-but-3-enyloxiran-2-yl]ethanone (PubChem CID 93497905) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 1-[(2S,3R)-3-but-3-enyloxiran-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-3-but-3-enyloxiran-2-yl]ethanone
PubChem CID93497905
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name1-[(2S,3R)-3-but-3-enyloxiran-2-yl]ethanone
SMILESC=CCC[C@H]1O[C@@H]1C(C)=O
InChIInChI=1S/C8H12O2/c1-3-4-5-7-8(10-7)6(2)9/h3,7-8H,1,4-5H2,2H3/t7-,8-/m1/s1
InChIKeyHZICUOYGJFWSRG-HTQZYQBOSA-N
XLogP1.31
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-But-3-enyloxiran-2-yl)ethanone
CID 10630577
3-Methoxyoct-7-en-2-one
CID 11019112
(4Z)-9-oxabicyclo[6.1.0]non-4-en-2-one
CID 14546311
3-Propan-2-yloxyoct-7-en-2-one
CID 15415823
1-(3-Methyloxiran-2-yl)but-3-en-1-one
CID 45120318
3-[(Z)-hex-3-enyl]oxirane-2-carbaldehyde
CID 135080471
1-(3-But-3-enyl-3-methyloxiran-2-yl)ethanone
CID 10487078
1-(3-Methyl-3-prop-2-enyloxiran-2-yl)propan-1-one
CID 10487079
1-(3-Ethyl-3-pent-4-en-2-yloxiran-2-yl)ethanone
CID 10631290
1-(3-But-3-enyl-3-propan-2-yloxiran-2-yl)ethanone
CID 10749955
1-(3-But-3-enyl-3-methyloxiran-2-yl)propan-1-one
CID 10773421
1-(3-Methyl-3-prop-2-enyloxiran-2-yl)but-3-en-1-one
CID 11768912

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-but-3-enyloxiran-2-yl]ethanone?
The IUPAC name of 1-[(2S,3R)-3-but-3-enyloxiran-2-yl]ethanone (CID 93497905) is 1-[(2S,3R)-3-but-3-enyloxiran-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R)-3-but-3-enyloxiran-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3R)-3-but-3-enyloxiran-2-yl]ethanone is C=CCC[C@H]1O[C@@H]1C(C)=O.
What is the InChIKey of 1-[(2S,3R)-3-but-3-enyloxiran-2-yl]ethanone?
The InChIKey is HZICUOYGJFWSRG-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-4-5-7-8(10-7)6(2)9/h3,7-8H,1,4-5H2,2H3/t7-,8-/m1/s1.
What are the key properties of 1-[(2S,3R)-3-but-3-enyloxiran-2-yl]ethanone?
1-[(2S,3R)-3-but-3-enyloxiran-2-yl]ethanone has a molecular weight of 140.18 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-but-3-enyloxiran-2-yl]ethanone is sourced from PubChem (CID 93497905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).