ethyl (2S,3S)-2-[(1S)-3-butoxy-1-hydroxypropyl]-3-ethyloxirane-2-carboxylate

C14H26O5 — CID 89112202

IUPACethyl (2S,3S)-2-[(1S)-3-butoxy-1-hydroxypropyl]-3-ethyloxirane-2-carboxylate
SMILESCCCCOCC[C@H](O)[C@]1(C(=O)OCC)O[C@H]1CC
InChIInChI=1S/C14H26O5/c1-4-7-9-17-10-8-11(15)14(12(5-2)19-14)13(16)18-6-3/h11-12,15H,4-10H2,1-3H3/t11-,12-,14-/m0/s1
InChIKeyAHODTUFHEGHPHR-OBJOEFQTSA-N
MW274.36 g/mol
LogP1.66
Rot. Bonds10

About ethyl (2S,3S)-2-[(1S)-3-butoxy-1-hydroxypropyl]-3-ethyloxirane-2-carboxylate

ethyl (2S,3S)-2-[(1S)-3-butoxy-1-hydroxypropyl]-3-ethyloxirane-2-carboxylate (PubChem CID 89112202) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl (2S,3S)-2-[(1S)-3-butoxy-1-hydroxypropyl]-3-ethyloxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-[(1S)-3-butoxy-1-hydroxypropyl]-3-ethyloxirane-2-carboxylate
PubChem CID89112202
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Nameethyl (2S,3S)-2-[(1S)-3-butoxy-1-hydroxypropyl]-3-ethyloxirane-2-carboxylate
SMILESCCCCOCC[C@H](O)[C@]1(C(=O)OCC)O[C@H]1CC
InChIInChI=1S/C14H26O5/c1-4-7-9-17-10-8-11(15)14(12(5-2)19-14)13(16)18-6-3/h11-12,15H,4-10H2,1-3H3/t11-,12-,14-/m0/s1
InChIKeyAHODTUFHEGHPHR-OBJOEFQTSA-N
XLogP1.66
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl (2S,3S)-2-[(1S)-3-butoxy-1-hydroxypropyl]-3-ethyloxirane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-2-[(1S)-3-butoxy-1-hydroxypropyl]-3-ethyloxirane-2-carboxylate (CID 89112202) is ethyl (2S,3S)-2-[(1S)-3-butoxy-1-hydroxypropyl]-3-ethyloxirane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-2-[(1S)-3-butoxy-1-hydroxypropyl]-3-ethyloxirane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-2-[(1S)-3-butoxy-1-hydroxypropyl]-3-ethyloxirane-2-carboxylate is CCCCOCC[C@H](O)[C@]1(C(=O)OCC)O[C@H]1CC.
What is the InChIKey of ethyl (2S,3S)-2-[(1S)-3-butoxy-1-hydroxypropyl]-3-ethyloxirane-2-carboxylate?
The InChIKey is AHODTUFHEGHPHR-OBJOEFQTSA-N. The full InChI is InChI=1S/C14H26O5/c1-4-7-9-17-10-8-11(15)14(12(5-2)19-14)13(16)18-6-3/h11-12,15H,4-10H2,1-3H3/t11-,12-,14-/m0/s1.
What are the key properties of ethyl (2S,3S)-2-[(1S)-3-butoxy-1-hydroxypropyl]-3-ethyloxirane-2-carboxylate?
ethyl (2S,3S)-2-[(1S)-3-butoxy-1-hydroxypropyl]-3-ethyloxirane-2-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 1.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-[(1S)-3-butoxy-1-hydroxypropyl]-3-ethyloxirane-2-carboxylate is sourced from PubChem (CID 89112202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).