2-(3-propyloxiran-2-yl)ethyl butanoate

C11H20O3 — CID 87085524

IUPAC2-(3-propyloxiran-2-yl)ethyl butanoate
SMILESCCCC(=O)OCCC1OC1CCC
InChIInChI=1S/C11H20O3/c1-3-5-9-10(14-9)7-8-13-11(12)6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyYNEMGYNPWLBVHW-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.29
Rot. Bonds7

About 2-(3-propyloxiran-2-yl)ethyl butanoate

2-(3-propyloxiran-2-yl)ethyl butanoate (PubChem CID 87085524) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-(3-propyloxiran-2-yl)ethyl butanoate.

Molecular Properties

Compound Name2-(3-propyloxiran-2-yl)ethyl butanoate
PubChem CID87085524
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name2-(3-propyloxiran-2-yl)ethyl butanoate
SMILESCCCC(=O)OCCC1OC1CCC
InChIInChI=1S/C11H20O3/c1-3-5-9-10(14-9)7-8-13-11(12)6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyYNEMGYNPWLBVHW-UHFFFAOYSA-N
XLogP2.29
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[9-(3-propyloxiran-2-yl)nonanoyloxy]ethyl 9-(3-propyloxiran-2-yl)nonanoate
CID 101288783
ethyl 9-(3-propyloxiran-2-yl)nonanoate
CID 101288709
2-[3-(3-nonyloxiran-2-yl)propanoyloxy]ethyl 3-(3-nonyloxiran-2-yl)propanoate
CID 101288777
2-butanoyloxyethyl butanoate;methane
CID 161018761
2-cyclopentylethyl butanoate
CID 142409115
methane;propyl butanoate
CID 157187060
[(2S,3S)-3-propyloxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10058626
2-piperidin-4-ylethyl butanoate
CID 174737441
9-cyclopropylnonyl butanoate
CID 21445863
2-carboxyoxyethyl butanoate
CID 140975603
pentyl butanoate
CID 10890
(3-ethoxy-3-oxopropyl) butanoate
CID 86150326

Frequently Asked Questions

What is the IUPAC name of 2-(3-propyloxiran-2-yl)ethyl butanoate?
The IUPAC name of 2-(3-propyloxiran-2-yl)ethyl butanoate (CID 87085524) is 2-(3-propyloxiran-2-yl)ethyl butanoate.
What is the SMILES notation for 2-(3-propyloxiran-2-yl)ethyl butanoate?
The canonical SMILES for 2-(3-propyloxiran-2-yl)ethyl butanoate is CCCC(=O)OCCC1OC1CCC.
What is the InChIKey of 2-(3-propyloxiran-2-yl)ethyl butanoate?
The InChIKey is YNEMGYNPWLBVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-3-5-9-10(14-9)7-8-13-11(12)6-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-(3-propyloxiran-2-yl)ethyl butanoate?
2-(3-propyloxiran-2-yl)ethyl butanoate has a molecular weight of 200.28 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propyloxiran-2-yl)ethyl butanoate is sourced from PubChem (CID 87085524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).