2,2-dimethyl-1-(3-methyl-3-prop-2-enyloxiran-2-yl)propan-1-one

C11H18O2 — CID 10535440

IUPAC2,2-dimethyl-1-(3-methyl-3-prop-2-enyloxiran-2-yl)propan-1-one
SMILESC=CCC1(C)OC1C(=O)C(C)(C)C
InChIInChI=1S/C11H18O2/c1-6-7-11(5)9(13-11)8(12)10(2,3)4/h6,9H,1,7H2,2-5H3
InChIKeyLEIKSYAKHWOWRJ-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.34
Rot. Bonds3

About 2,2-dimethyl-1-(3-methyl-3-prop-2-enyloxiran-2-yl)propan-1-one

2,2-dimethyl-1-(3-methyl-3-prop-2-enyloxiran-2-yl)propan-1-one (PubChem CID 10535440) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2,2-dimethyl-1-(3-methyl-3-prop-2-enyloxiran-2-yl)propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(3-methyl-3-prop-2-enyloxiran-2-yl)propan-1-one
PubChem CID10535440
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2,2-dimethyl-1-(3-methyl-3-prop-2-enyloxiran-2-yl)propan-1-one
SMILESC=CCC1(C)OC1C(=O)C(C)(C)C
InChIInChI=1S/C11H18O2/c1-6-7-11(5)9(13-11)8(12)10(2,3)4/h6,9H,1,7H2,2-5H3
InChIKeyLEIKSYAKHWOWRJ-UHFFFAOYSA-N
XLogP2.34
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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

1-(3-but-3-enyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one
CID 10821734
1-(3-tert-butyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one
CID 12647338
(2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-one
CID 11030787
(4S,5R,6S)-5-hydroxy-4,6-dimethyl-4-prop-2-enyl-1,3-dioxan-2-one
CID 130831875
4-methylsulfonyl-1-prop-2-enylcyclohexan-1-ol
CID 118435755
4-methylsulfonyl-1-prop-2-enylcyclohexan-1-ol
CID 158001531
(2S,3S,4aS,8aS)-2,3-dimethyl-2,3-bis(prop-2-enyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxine
CID 11322682
[(2S,3R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-prop-2-enyloxolan-2-yl] acetate
CID 101029047
[(4S,6R)-6-[[(4S,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl 2,2-dimethylpropanoate
CID 15197336
tert-butyl 3-(2,2-dimethylpropyl)-3-methyloxirane-2-carboxylate
CID 174406188
5,5-bis(prop-2-enyl)-4H-1,2-oxazole-3-carboxylic acid
CID 170551040
(2S,3R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-5-prop-2-enyloxolan-3-ol
CID 57385207

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(3-methyl-3-prop-2-enyloxiran-2-yl)propan-1-one?
The IUPAC name of 2,2-dimethyl-1-(3-methyl-3-prop-2-enyloxiran-2-yl)propan-1-one (CID 10535440) is 2,2-dimethyl-1-(3-methyl-3-prop-2-enyloxiran-2-yl)propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(3-methyl-3-prop-2-enyloxiran-2-yl)propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(3-methyl-3-prop-2-enyloxiran-2-yl)propan-1-one is C=CCC1(C)OC1C(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyl-1-(3-methyl-3-prop-2-enyloxiran-2-yl)propan-1-one?
The InChIKey is LEIKSYAKHWOWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-6-7-11(5)9(13-11)8(12)10(2,3)4/h6,9H,1,7H2,2-5H3.
What are the key properties of 2,2-dimethyl-1-(3-methyl-3-prop-2-enyloxiran-2-yl)propan-1-one?
2,2-dimethyl-1-(3-methyl-3-prop-2-enyloxiran-2-yl)propan-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(3-methyl-3-prop-2-enyloxiran-2-yl)propan-1-one is sourced from PubChem (CID 10535440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).