1-[(2S)-3,3-dimethyloxiran-2-yl]-2,2-dimethylbut-3-en-1-one

C10H16O2 — CID 163189390

IUPAC1-[(2S)-3,3-dimethyloxiran-2-yl]-2,2-dimethylbut-3-en-1-one
SMILESC=CC(C)(C)C(=O)[C@H]1OC1(C)C
InChIInChI=1S/C10H16O2/c1-6-9(2,3)7(11)8-10(4,5)12-8/h6,8H,1H2,2-5H3/t8-/m1/s1
InChIKeyVDWHYKNCKVKWIG-MRVPVSSYSA-N
MW168.24 g/mol
LogP1.95
Rot. Bonds3

About 1-[(2S)-3,3-dimethyloxiran-2-yl]-2,2-dimethylbut-3-en-1-one

1-[(2S)-3,3-dimethyloxiran-2-yl]-2,2-dimethylbut-3-en-1-one (PubChem CID 163189390) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethyloxiran-2-yl]-2,2-dimethylbut-3-en-1-one.

Molecular Properties

Compound Name1-[(2S)-3,3-dimethyloxiran-2-yl]-2,2-dimethylbut-3-en-1-one
PubChem CID163189390
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1-[(2S)-3,3-dimethyloxiran-2-yl]-2,2-dimethylbut-3-en-1-one
SMILESC=CC(C)(C)C(=O)[C@H]1OC1(C)C
InChIInChI=1S/C10H16O2/c1-6-9(2,3)7(11)8-10(4,5)12-8/h6,8H,1H2,2-5H3/t8-/m1/s1
InChIKeyVDWHYKNCKVKWIG-MRVPVSSYSA-N
XLogP1.95
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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

Epoxyartemisia ketone
CID 11816089
2,5-Dimethyl-4,4-bis(prop-2-enyl)oxolan-3-one
CID 145998033
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-But-3-enyl-3-methyloxiran-2-yl)propan-1-one
CID 10773421
1-(3-But-3-enyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one
CID 10821734
1-(3-Methyl-3-prop-2-enyloxiran-2-yl)but-3-en-1-one
CID 11768912
5-(4,4-Dimethyl-3-oxopentan-2-yl)oxy-2,5-dimethylhex-1-en-3-one
CID 175622428
1-(3-Ethenyloxiran-2-yl)-2,2-dimethylpropan-1-one
CID 13993922
1-(3-But-3-enyl-3-methyloxiran-2-yl)but-3-en-1-one
CID 15359264

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3,3-dimethyloxiran-2-yl]-2,2-dimethylbut-3-en-1-one?
The IUPAC name of 1-[(2S)-3,3-dimethyloxiran-2-yl]-2,2-dimethylbut-3-en-1-one (CID 163189390) is 1-[(2S)-3,3-dimethyloxiran-2-yl]-2,2-dimethylbut-3-en-1-one.
What is the SMILES notation for 1-[(2S)-3,3-dimethyloxiran-2-yl]-2,2-dimethylbut-3-en-1-one?
The canonical SMILES for 1-[(2S)-3,3-dimethyloxiran-2-yl]-2,2-dimethylbut-3-en-1-one is C=CC(C)(C)C(=O)[C@H]1OC1(C)C.
What is the InChIKey of 1-[(2S)-3,3-dimethyloxiran-2-yl]-2,2-dimethylbut-3-en-1-one?
The InChIKey is VDWHYKNCKVKWIG-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H16O2/c1-6-9(2,3)7(11)8-10(4,5)12-8/h6,8H,1H2,2-5H3/t8-/m1/s1.
What are the key properties of 1-[(2S)-3,3-dimethyloxiran-2-yl]-2,2-dimethylbut-3-en-1-one?
1-[(2S)-3,3-dimethyloxiran-2-yl]-2,2-dimethylbut-3-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3,3-dimethyloxiran-2-yl]-2,2-dimethylbut-3-en-1-one is sourced from PubChem (CID 163189390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).