2-[3-(oxiran-2-yl)propoxy]ethyl acetate

C9H16O4 — CID 162396142

IUPAC2-[3-(oxiran-2-yl)propoxy]ethyl acetate
SMILESCC(=O)OCCOCCCC1CO1
InChIInChI=1S/C9H16O4/c1-8(10)12-6-5-11-4-2-3-9-7-13-9/h9H,2-7H2,1H3
InChIKeyAJNSZVAROAWUDY-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.75
Rot. Bonds7

About 2-[3-(oxiran-2-yl)propoxy]ethyl acetate

2-[3-(oxiran-2-yl)propoxy]ethyl acetate (PubChem CID 162396142) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 2-[3-(oxiran-2-yl)propoxy]ethyl acetate.

Molecular Properties

Compound Name2-[3-(oxiran-2-yl)propoxy]ethyl acetate
PubChem CID162396142
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name2-[3-(oxiran-2-yl)propoxy]ethyl acetate
SMILESCC(=O)OCCOCCCC1CO1
InChIInChI=1S/C9H16O4/c1-8(10)12-6-5-11-4-2-3-9-7-13-9/h9H,2-7H2,1H3
InChIKeyAJNSZVAROAWUDY-UHFFFAOYSA-N
XLogP0.75
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

4,5-Diacetyloxypentyl acetate
CID 231561
3-(Oxiran-2-yl)propyl acetate
CID 260920
(3,4-Diacetyloxyoxolan-2-yl)methyl acetate
CID 526630
1,2,3,4,5-Penta-O-acetylpentitol
CID 219891
2,3,5-Tri-O-acetyl-1,4-Anhydro-D-ribitol
CID 6428067
1,4-Di-O-acetyl-2,3,5-tri-O-methylribitol
CID 576116
[(2S,4S)-2,3,4,5-tetraacetyloxypentyl] acetate
CID 12939087
1,4-di-O-acetyl-2,3,5-tri-O-methyl arabinitol
CID 129663198
Arabinitol pentaacetate
CID 11100532
2-Acetyloxypentyl acetate
CID 11127029
[(2S,4R)-2,3,4,5-Tetraacetyloxypentyl] acetate
CID 12939086
1,5-di-O-acetyl-2,3,4-tri-O-methylrhamnitol
CID 13821022

Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxiran-2-yl)propoxy]ethyl acetate?
The IUPAC name of 2-[3-(oxiran-2-yl)propoxy]ethyl acetate (CID 162396142) is 2-[3-(oxiran-2-yl)propoxy]ethyl acetate.
What is the SMILES notation for 2-[3-(oxiran-2-yl)propoxy]ethyl acetate?
The canonical SMILES for 2-[3-(oxiran-2-yl)propoxy]ethyl acetate is CC(=O)OCCOCCCC1CO1.
What is the InChIKey of 2-[3-(oxiran-2-yl)propoxy]ethyl acetate?
The InChIKey is AJNSZVAROAWUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-8(10)12-6-5-11-4-2-3-9-7-13-9/h9H,2-7H2,1H3.
What are the key properties of 2-[3-(oxiran-2-yl)propoxy]ethyl acetate?
2-[3-(oxiran-2-yl)propoxy]ethyl acetate has a molecular weight of 188.22 g/mol, XLogP of 0.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxiran-2-yl)propoxy]ethyl acetate is sourced from PubChem (CID 162396142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).