methane;3-methyl-1-(oxiran-2-yl)pentan-2-one

C10H22O2 — CID 162262211

IUPACmethane;3-methyl-1-(oxiran-2-yl)pentan-2-one
SMILESC.C.CCC(C)C(=O)CC1CO1
InChIInChI=1S/C8H14O2.2CH4/c1-3-6(2)8(9)4-7-5-10-7;;/h6-7H,3-5H2,1-2H3;2*1H4
InChIKeyZZKDPSKPIDINAY-UHFFFAOYSA-N
MW174.28 g/mol
LogP2.66
Rot. Bonds4

About methane;3-methyl-1-(oxiran-2-yl)pentan-2-one

methane;3-methyl-1-(oxiran-2-yl)pentan-2-one (PubChem CID 162262211) has the molecular formula C10H22O2 and a molecular weight of 174.28 g/mol. Its IUPAC name is methane;3-methyl-1-(oxiran-2-yl)pentan-2-one.

Molecular Properties

Compound Namemethane;3-methyl-1-(oxiran-2-yl)pentan-2-one
PubChem CID162262211
Molecular FormulaC10H22O2
Molecular Weight174.28 g/mol
Exact Mass174.16
IUPAC Namemethane;3-methyl-1-(oxiran-2-yl)pentan-2-one
SMILESC.C.CCC(C)C(=O)CC1CO1
InChIInChI=1S/C8H14O2.2CH4/c1-3-6(2)8(9)4-7-5-10-7;;/h6-7H,3-5H2,1-2H3;2*1H4
InChIKeyZZKDPSKPIDINAY-UHFFFAOYSA-N
XLogP2.66
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.28
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;3-methyl-1-(oxiran-2-yl)pentan-2-one?
The IUPAC name of methane;3-methyl-1-(oxiran-2-yl)pentan-2-one (CID 162262211) is methane;3-methyl-1-(oxiran-2-yl)pentan-2-one.
What is the SMILES notation for methane;3-methyl-1-(oxiran-2-yl)pentan-2-one?
The canonical SMILES for methane;3-methyl-1-(oxiran-2-yl)pentan-2-one is C.C.CCC(C)C(=O)CC1CO1.
What is the InChIKey of methane;3-methyl-1-(oxiran-2-yl)pentan-2-one?
The InChIKey is ZZKDPSKPIDINAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.2CH4/c1-3-6(2)8(9)4-7-5-10-7;;/h6-7H,3-5H2,1-2H3;2*1H4.
What are the key properties of methane;3-methyl-1-(oxiran-2-yl)pentan-2-one?
methane;3-methyl-1-(oxiran-2-yl)pentan-2-one has a molecular weight of 174.28 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-methyl-1-(oxiran-2-yl)pentan-2-one is sourced from PubChem (CID 162262211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).