1-(3-nonyloxiran-2-yl)ethanone

C13H24O2 — CID 86212848

IUPAC1-(3-nonyloxiran-2-yl)ethanone
SMILESCCCCCCCCCC1OC1C(C)=O
InChIInChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-12-13(15-12)11(2)14/h12-13H,3-10H2,1-2H3
InChIKeyXFZNUWSWUJUATB-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.48
Rot. Bonds9

About 1-(3-nonyloxiran-2-yl)ethanone

1-(3-nonyloxiran-2-yl)ethanone (PubChem CID 86212848) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 1-(3-nonyloxiran-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-nonyloxiran-2-yl)ethanone
PubChem CID86212848
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name1-(3-nonyloxiran-2-yl)ethanone
SMILESCCCCCCCCCC1OC1C(C)=O
InChIInChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-12-13(15-12)11(2)14/h12-13H,3-10H2,1-2H3
InChIKeyXFZNUWSWUJUATB-UHFFFAOYSA-N
XLogP3.48
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-nonyloxiran-2-yl)ethanone?
The IUPAC name of 1-(3-nonyloxiran-2-yl)ethanone (CID 86212848) is 1-(3-nonyloxiran-2-yl)ethanone.
What is the SMILES notation for 1-(3-nonyloxiran-2-yl)ethanone?
The canonical SMILES for 1-(3-nonyloxiran-2-yl)ethanone is CCCCCCCCCC1OC1C(C)=O.
What is the InChIKey of 1-(3-nonyloxiran-2-yl)ethanone?
The InChIKey is XFZNUWSWUJUATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-12-13(15-12)11(2)14/h12-13H,3-10H2,1-2H3.
What are the key properties of 1-(3-nonyloxiran-2-yl)ethanone?
1-(3-nonyloxiran-2-yl)ethanone has a molecular weight of 212.33 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nonyloxiran-2-yl)ethanone is sourced from PubChem (CID 86212848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).