5-(3-acetyloxiran-2-yl)-6-methylheptan-2-one

C12H20O3 — CID 21498031

IUPAC5-(3-acetyloxiran-2-yl)-6-methylheptan-2-one
SMILESCC(=O)CCC(C(C)C)C1OC1C(C)=O
InChIInChI=1S/C12H20O3/c1-7(2)10(6-5-8(3)13)12-11(15-12)9(4)14/h7,10-12H,5-6H2,1-4H3
InChIKeyJNKNBOIFKZXCRO-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.98
Rot. Bonds6

About 5-(3-acetyloxiran-2-yl)-6-methylheptan-2-one

5-(3-acetyloxiran-2-yl)-6-methylheptan-2-one (PubChem CID 21498031) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 5-(3-acetyloxiran-2-yl)-6-methylheptan-2-one.

Molecular Properties

Compound Name5-(3-acetyloxiran-2-yl)-6-methylheptan-2-one
PubChem CID21498031
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name5-(3-acetyloxiran-2-yl)-6-methylheptan-2-one
SMILESCC(=O)CCC(C(C)C)C1OC1C(C)=O
InChIInChI=1S/C12H20O3/c1-7(2)10(6-5-8(3)13)12-11(15-12)9(4)14/h7,10-12H,5-6H2,1-4H3
InChIKeyJNKNBOIFKZXCRO-UHFFFAOYSA-N
XLogP1.98
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.98
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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Frequently Asked Questions

What is the IUPAC name of 5-(3-acetyloxiran-2-yl)-6-methylheptan-2-one?
The IUPAC name of 5-(3-acetyloxiran-2-yl)-6-methylheptan-2-one (CID 21498031) is 5-(3-acetyloxiran-2-yl)-6-methylheptan-2-one.
What is the SMILES notation for 5-(3-acetyloxiran-2-yl)-6-methylheptan-2-one?
The canonical SMILES for 5-(3-acetyloxiran-2-yl)-6-methylheptan-2-one is CC(=O)CCC(C(C)C)C1OC1C(C)=O.
What is the InChIKey of 5-(3-acetyloxiran-2-yl)-6-methylheptan-2-one?
The InChIKey is JNKNBOIFKZXCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-7(2)10(6-5-8(3)13)12-11(15-12)9(4)14/h7,10-12H,5-6H2,1-4H3.
What are the key properties of 5-(3-acetyloxiran-2-yl)-6-methylheptan-2-one?
5-(3-acetyloxiran-2-yl)-6-methylheptan-2-one has a molecular weight of 212.29 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetyloxiran-2-yl)-6-methylheptan-2-one is sourced from PubChem (CID 21498031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).