ethyl 2,3-diethyl-3-(2-methylbutyl)oxirane-2-carboxylate

C14H26O3 — CID 79299561

IUPACethyl 2,3-diethyl-3-(2-methylbutyl)oxirane-2-carboxylate
SMILESCCOC(=O)C1(CC)OC1(CC)CC(C)CC
InChIInChI=1S/C14H26O3/c1-6-11(5)10-13(7-2)14(8-3,17-13)12(15)16-9-4/h11H,6-10H2,1-5H3
InChIKeyHVMKZWKWSHGAKJ-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.31
Rot. Bonds7

About ethyl 2,3-diethyl-3-(2-methylbutyl)oxirane-2-carboxylate

ethyl 2,3-diethyl-3-(2-methylbutyl)oxirane-2-carboxylate (PubChem CID 79299561) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is ethyl 2,3-diethyl-3-(2-methylbutyl)oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2,3-diethyl-3-(2-methylbutyl)oxirane-2-carboxylate
PubChem CID79299561
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Nameethyl 2,3-diethyl-3-(2-methylbutyl)oxirane-2-carboxylate
SMILESCCOC(=O)C1(CC)OC1(CC)CC(C)CC
InChIInChI=1S/C14H26O3/c1-6-11(5)10-13(7-2)14(8-3,17-13)12(15)16-9-4/h11H,6-10H2,1-5H3
InChIKeyHVMKZWKWSHGAKJ-UHFFFAOYSA-N
XLogP3.31
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.31
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

ethyl 2-ethyl-3,3-dipropyloxirane-2-carboxylate
CID 79298033
ethyl 2-ethyl-1-oxaspiro[2.2]pentane-2-carboxylate
CID 15207484
diethyl 2-[(2-ethoxycarbonyl-3,3-dimethyloxiran-2-yl)methyl]propanedioate
CID 10710500
ethyl 2-ethyl-1-oxaspiro[2.7]decane-2-carboxylate
CID 79299007
ethyl (3R)-3-methylpentanoate
CID 7567160
diethyl propanedioate;3-methylpentane
CID 174912983
ethyl 2-ethyl-5-methyl-1-oxaspiro[2.4]heptane-2-carboxylate
CID 79298034
ethyl 2,3-dimethylpentanoate
CID 55255239
ethyl (5R)-3-hydroxy-5-methylheptanoate
CID 11679950
ethyl (2R,4R)-2,4-dimethylhexanoate
CID 143853541
ethyl 2,4-diethyl-1-oxaspiro[2.5]octane-2-carboxylate
CID 79298264
ethyl 2-ethyl-4,5-dimethyl-1-oxaspiro[2.5]octane-2-carboxylate
CID 79298799

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-diethyl-3-(2-methylbutyl)oxirane-2-carboxylate?
The IUPAC name of ethyl 2,3-diethyl-3-(2-methylbutyl)oxirane-2-carboxylate (CID 79299561) is ethyl 2,3-diethyl-3-(2-methylbutyl)oxirane-2-carboxylate.
What is the SMILES notation for ethyl 2,3-diethyl-3-(2-methylbutyl)oxirane-2-carboxylate?
The canonical SMILES for ethyl 2,3-diethyl-3-(2-methylbutyl)oxirane-2-carboxylate is CCOC(=O)C1(CC)OC1(CC)CC(C)CC.
What is the InChIKey of ethyl 2,3-diethyl-3-(2-methylbutyl)oxirane-2-carboxylate?
The InChIKey is HVMKZWKWSHGAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-6-11(5)10-13(7-2)14(8-3,17-13)12(15)16-9-4/h11H,6-10H2,1-5H3.
What are the key properties of ethyl 2,3-diethyl-3-(2-methylbutyl)oxirane-2-carboxylate?
ethyl 2,3-diethyl-3-(2-methylbutyl)oxirane-2-carboxylate has a molecular weight of 242.36 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-diethyl-3-(2-methylbutyl)oxirane-2-carboxylate is sourced from PubChem (CID 79299561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).