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

C17H32O2 — CID 91234771

IUPAC1-(3-tridecyloxiran-2-yl)ethanone
SMILESCCCCCCCCCCCCCC1OC1C(C)=O
InChIInChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(19-16)15(2)18/h16-17H,3-14H2,1-2H3
InChIKeyDBBDKOFXUZYZKD-UHFFFAOYSA-N
MW268.44 g/mol
LogP5.04
Rot. Bonds13

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

1-(3-tridecyloxiran-2-yl)ethanone (PubChem CID 91234771) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is 1-(3-tridecyloxiran-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-tridecyloxiran-2-yl)ethanone
PubChem CID91234771
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name1-(3-tridecyloxiran-2-yl)ethanone
SMILESCCCCCCCCCCCCCC1OC1C(C)=O
InChIInChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(19-16)15(2)18/h16-17H,3-14H2,1-2H3
InChIKeyDBBDKOFXUZYZKD-UHFFFAOYSA-N
XLogP5.04
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.04
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-tridecyloxiran-2-yl)ethanone?
The IUPAC name of 1-(3-tridecyloxiran-2-yl)ethanone (CID 91234771) is 1-(3-tridecyloxiran-2-yl)ethanone.
What is the SMILES notation for 1-(3-tridecyloxiran-2-yl)ethanone?
The canonical SMILES for 1-(3-tridecyloxiran-2-yl)ethanone is CCCCCCCCCCCCCC1OC1C(C)=O.
What is the InChIKey of 1-(3-tridecyloxiran-2-yl)ethanone?
The InChIKey is DBBDKOFXUZYZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(19-16)15(2)18/h16-17H,3-14H2,1-2H3.
What are the key properties of 1-(3-tridecyloxiran-2-yl)ethanone?
1-(3-tridecyloxiran-2-yl)ethanone has a molecular weight of 268.44 g/mol, XLogP of 5.04, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tridecyloxiran-2-yl)ethanone is sourced from PubChem (CID 91234771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).