4-methyl-1-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)pentan-2-one

C11H18O3 — CID 175520674

IUPAC4-methyl-1-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)pentan-2-one
SMILESCC(C)C(CC1CO1)C(=O)CC1CO1
InChIInChI=1S/C11H18O3/c1-7(2)10(3-8-5-13-8)11(12)4-9-6-14-9/h7-10H,3-6H2,1-2H3
InChIKeyXBYQBCZNMMQUTQ-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.41
Rot. Bonds6

About 4-methyl-1-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)pentan-2-one

4-methyl-1-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)pentan-2-one (PubChem CID 175520674) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 4-methyl-1-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)pentan-2-one.

Molecular Properties

Compound Name4-methyl-1-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)pentan-2-one
PubChem CID175520674
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name4-methyl-1-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)pentan-2-one
SMILESCC(C)C(CC1CO1)C(=O)CC1CO1
InChIInChI=1S/C11H18O3/c1-7(2)10(3-8-5-13-8)11(12)4-9-6-14-9/h7-10H,3-6H2,1-2H3
InChIKeyXBYQBCZNMMQUTQ-UHFFFAOYSA-N
XLogP1.41
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methane;3-methyl-1-(oxiran-2-yl)pentan-2-one
CID 162262211
2-methyl-3-(oxiran-2-yl)propanal
CID 91185266
1-(oxiran-2-yl)propan-2-one
CID 15110788
2-(2-chloropropyl)oxirane
CID 22340851
4-methyl-1-(oxiran-2-yl)pentan-2-ol
CID 102308160
2-methylbutan-2-yl 2-methyl-3-(oxiran-2-yl)propanoate
CID 155484065
1,3-bis(oxiran-2-yl)propan-2-one;1-ethenoxy-2-methylpropane
CID 160868467
2,3-bis(oxiran-2-ylmethyl)octanedioic acid
CID 175357095
2-(oxiran-2-yl)ethane-1,1-diol
CID 156784168
[5-(2-methylpropyl)-1,4-dioxan-2-yl]methanol
CID 153300794
1-[(2S,5R)-5-(3,3-dimethyl-2-oxobutyl)-1,4-dioxan-2-yl]-3,3-dimethylbutan-2-one
CID 10859042
2-(2-methylbutyl)oxirane
CID 534610

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)pentan-2-one?
The IUPAC name of 4-methyl-1-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)pentan-2-one (CID 175520674) is 4-methyl-1-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)pentan-2-one.
What is the SMILES notation for 4-methyl-1-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)pentan-2-one?
The canonical SMILES for 4-methyl-1-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)pentan-2-one is CC(C)C(CC1CO1)C(=O)CC1CO1.
What is the InChIKey of 4-methyl-1-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)pentan-2-one?
The InChIKey is XBYQBCZNMMQUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-7(2)10(3-8-5-13-8)11(12)4-9-6-14-9/h7-10H,3-6H2,1-2H3.
What are the key properties of 4-methyl-1-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)pentan-2-one?
4-methyl-1-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)pentan-2-one has a molecular weight of 198.26 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(oxiran-2-yl)-3-(oxiran-2-ylmethyl)pentan-2-one is sourced from PubChem (CID 175520674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).