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

C12H22O2 — CID 14701078

IUPAC1-(3-octyloxiran-2-yl)ethanone
SMILESCCCCCCCCC1OC1C(C)=O
InChIInChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-11-12(14-11)10(2)13/h11-12H,3-9H2,1-2H3
InChIKeyUNRYDPQZRXRCAC-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.09
Rot. Bonds8

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

1-(3-octyloxiran-2-yl)ethanone (PubChem CID 14701078) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-(3-octyloxiran-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-octyloxiran-2-yl)ethanone
PubChem CID14701078
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1-(3-octyloxiran-2-yl)ethanone
SMILESCCCCCCCCC1OC1C(C)=O
InChIInChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-11-12(14-11)10(2)13/h11-12H,3-9H2,1-2H3
InChIKeyUNRYDPQZRXRCAC-UHFFFAOYSA-N
XLogP3.09
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.09
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-octyloxiran-2-yl)ethanone?
The IUPAC name of 1-(3-octyloxiran-2-yl)ethanone (CID 14701078) is 1-(3-octyloxiran-2-yl)ethanone.
What is the SMILES notation for 1-(3-octyloxiran-2-yl)ethanone?
The canonical SMILES for 1-(3-octyloxiran-2-yl)ethanone is CCCCCCCCC1OC1C(C)=O.
What is the InChIKey of 1-(3-octyloxiran-2-yl)ethanone?
The InChIKey is UNRYDPQZRXRCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-11-12(14-11)10(2)13/h11-12H,3-9H2,1-2H3.
What are the key properties of 1-(3-octyloxiran-2-yl)ethanone?
1-(3-octyloxiran-2-yl)ethanone has a molecular weight of 198.31 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-octyloxiran-2-yl)ethanone is sourced from PubChem (CID 14701078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).