6-(3,3-dimethyloxiran-2-yl)-4-methylhexan-2-one

C11H20O2 — CID 12504320

IUPAC6-(3,3-dimethyloxiran-2-yl)-4-methylhexan-2-one
SMILESCC(=O)CC(C)CCC1OC1(C)C
InChIInChI=1S/C11H20O2/c1-8(7-9(2)12)5-6-10-11(3,4)13-10/h8,10H,5-7H2,1-4H3
InChIKeyXJIPPVPZANMWJE-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.56
Rot. Bonds5

About 6-(3,3-dimethyloxiran-2-yl)-4-methylhexan-2-one

6-(3,3-dimethyloxiran-2-yl)-4-methylhexan-2-one (PubChem CID 12504320) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 6-(3,3-dimethyloxiran-2-yl)-4-methylhexan-2-one.

Molecular Properties

Compound Name6-(3,3-dimethyloxiran-2-yl)-4-methylhexan-2-one
PubChem CID12504320
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name6-(3,3-dimethyloxiran-2-yl)-4-methylhexan-2-one
SMILESCC(=O)CC(C)CCC1OC1(C)C
InChIInChI=1S/C11H20O2/c1-8(7-9(2)12)5-6-10-11(3,4)13-10/h8,10H,5-7H2,1-4H3
InChIKeyXJIPPVPZANMWJE-UHFFFAOYSA-N
XLogP2.56
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.56
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 6-(3,3-dimethyloxiran-2-yl)-4-methylhexan-2-one?
The IUPAC name of 6-(3,3-dimethyloxiran-2-yl)-4-methylhexan-2-one (CID 12504320) is 6-(3,3-dimethyloxiran-2-yl)-4-methylhexan-2-one.
What is the SMILES notation for 6-(3,3-dimethyloxiran-2-yl)-4-methylhexan-2-one?
The canonical SMILES for 6-(3,3-dimethyloxiran-2-yl)-4-methylhexan-2-one is CC(=O)CC(C)CCC1OC1(C)C.
What is the InChIKey of 6-(3,3-dimethyloxiran-2-yl)-4-methylhexan-2-one?
The InChIKey is XJIPPVPZANMWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-8(7-9(2)12)5-6-10-11(3,4)13-10/h8,10H,5-7H2,1-4H3.
What are the key properties of 6-(3,3-dimethyloxiran-2-yl)-4-methylhexan-2-one?
6-(3,3-dimethyloxiran-2-yl)-4-methylhexan-2-one has a molecular weight of 184.28 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-dimethyloxiran-2-yl)-4-methylhexan-2-one is sourced from PubChem (CID 12504320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).