1-[(2S,3R)-3-but-3-enyl-3-methyloxiran-2-yl]-2-methylpropan-1-one

C11H18O2 — CID 10535439

IUPAC1-[(2S,3R)-3-but-3-enyl-3-methyloxiran-2-yl]-2-methylpropan-1-one
SMILESC=CCC[C@@]1(C)O[C@@H]1C(=O)C(C)C
InChIInChI=1S/C11H18O2/c1-5-6-7-11(4)10(13-11)9(12)8(2)3/h5,8,10H,1,6-7H2,2-4H3/t10-,11-/m1/s1
InChIKeyMRCWKFFPSZRFSF-GHMZBOCLSA-N
MW182.26 g/mol
LogP2.34
Rot. Bonds5

About 1-[(2S,3R)-3-but-3-enyl-3-methyloxiran-2-yl]-2-methylpropan-1-one

1-[(2S,3R)-3-but-3-enyl-3-methyloxiran-2-yl]-2-methylpropan-1-one (PubChem CID 10535439) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 1-[(2S,3R)-3-but-3-enyl-3-methyloxiran-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,3R)-3-but-3-enyl-3-methyloxiran-2-yl]-2-methylpropan-1-one
PubChem CID10535439
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name1-[(2S,3R)-3-but-3-enyl-3-methyloxiran-2-yl]-2-methylpropan-1-one
SMILESC=CCC[C@@]1(C)O[C@@H]1C(=O)C(C)C
InChIInChI=1S/C11H18O2/c1-5-6-7-11(4)10(13-11)9(12)8(2)3/h5,8,10H,1,6-7H2,2-4H3/t10-,11-/m1/s1
InChIKeyMRCWKFFPSZRFSF-GHMZBOCLSA-N
XLogP2.34
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.34
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

Ethanone, 1-[3-methyl-3-(4-methyl-3-pentenyl)oxiranyl]-
CID 536459
4-(3-But-3-enyl-3-methyloxiran-2-yl)-4-oxobutanal
CID 134893579
5-(2-Methylpropyl)-2-prop-2-enyloxolan-3-one
CID 135042256
1-[(2R,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethanone
CID 639017
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-Methyl-3-prop-2-enyloxiran-2-yl)ethanone
CID 10510940
2,2-Dimethyl-1-(3-methyl-3-prop-2-enyloxiran-2-yl)propan-1-one
CID 10535440
1-(3-Ethyl-3-pent-4-en-2-yloxiran-2-yl)ethanone
CID 10631290
2-Methyl-1-(3-methyl-3-prop-2-enyloxiran-2-yl)propan-1-one
CID 10678695
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-but-3-enyl-3-methyloxiran-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(2S,3R)-3-but-3-enyl-3-methyloxiran-2-yl]-2-methylpropan-1-one (CID 10535439) is 1-[(2S,3R)-3-but-3-enyl-3-methyloxiran-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2S,3R)-3-but-3-enyl-3-methyloxiran-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(2S,3R)-3-but-3-enyl-3-methyloxiran-2-yl]-2-methylpropan-1-one is C=CCC[C@@]1(C)O[C@@H]1C(=O)C(C)C.
What is the InChIKey of 1-[(2S,3R)-3-but-3-enyl-3-methyloxiran-2-yl]-2-methylpropan-1-one?
The InChIKey is MRCWKFFPSZRFSF-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-6-7-11(4)10(13-11)9(12)8(2)3/h5,8,10H,1,6-7H2,2-4H3/t10-,11-/m1/s1.
What are the key properties of 1-[(2S,3R)-3-but-3-enyl-3-methyloxiran-2-yl]-2-methylpropan-1-one?
1-[(2S,3R)-3-but-3-enyl-3-methyloxiran-2-yl]-2-methylpropan-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.34, 5 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-enyl-3-methyloxiran-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 10535439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).