2,2-dimethyl-1-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]propan-1-one

C10H16O2 — CID 52936564

IUPAC2,2-dimethyl-1-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]propan-1-one
SMILESC/C=C/[C@H]1O[C@@H]1C(=O)C(C)(C)C
InChIInChI=1S/C10H16O2/c1-5-6-7-8(12-7)9(11)10(2,3)4/h5-8H,1-4H3/b6-5+/t7-,8+/m1/s1
InChIKeyZRABALCCLBVDOL-KTERXBQFSA-N
MW168.24 g/mol
LogP1.95
Rot. Bonds2

About 2,2-dimethyl-1-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]propan-1-one

2,2-dimethyl-1-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]propan-1-one (PubChem CID 52936564) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]propan-1-one
PubChem CID52936564
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2,2-dimethyl-1-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]propan-1-one
SMILESC/C=C/[C@H]1O[C@@H]1C(=O)C(C)(C)C
InChIInChI=1S/C10H16O2/c1-5-6-7-8(12-7)9(11)10(2,3)4/h5-8H,1-4H3/b6-5+/t7-,8+/m1/s1
InChIKeyZRABALCCLBVDOL-KTERXBQFSA-N
XLogP1.95
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.95
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

1,4,4-Trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-one
CID 12596066
1-(7-Oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one
CID 140997049
1-(3-Ethenyloxiran-2-yl)-2,2-dimethylpropan-1-one
CID 13993922
6-(3,3-Dimethyl-2-oxobutyl)-2H-pyran-3(6H)-one
CID 71409914
1-(2,2,6-Trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)ethanone
CID 121223694
(1R,7R)-1,4,4-trimethyl-8-oxabicyclo[5.1.0]oct-5-en-2-one
CID 130765223

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]propan-1-one (CID 52936564) is 2,2-dimethyl-1-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]propan-1-one is C/C=C/[C@H]1O[C@@H]1C(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyl-1-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]propan-1-one?
The InChIKey is ZRABALCCLBVDOL-KTERXBQFSA-N. The full InChI is InChI=1S/C10H16O2/c1-5-6-7-8(12-7)9(11)10(2,3)4/h5-8H,1-4H3/b6-5+/t7-,8+/m1/s1.
What are the key properties of 2,2-dimethyl-1-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]propan-1-one?
2,2-dimethyl-1-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]propan-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(2S,3R)-3-[(E)-prop-1-enyl]oxiran-2-yl]propan-1-one is sourced from PubChem (CID 52936564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).