ethyl 3-[(E)-hex-1-enyl]oxirane-2-carboxylate

C11H18O3 — CID 14965783

IUPACethyl 3-[(E)-hex-1-enyl]oxirane-2-carboxylate
SMILESCCCC/C=C/C1OC1C(=O)OCC
InChIInChI=1S/C11H18O3/c1-3-5-6-7-8-9-10(14-9)11(12)13-4-2/h7-10H,3-6H2,1-2H3/b8-7+
InChIKeyWBEXLDYQUZDNCL-BQYQJAHWSA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds6

About ethyl 3-[(E)-hex-1-enyl]oxirane-2-carboxylate

ethyl 3-[(E)-hex-1-enyl]oxirane-2-carboxylate (PubChem CID 14965783) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 3-[(E)-hex-1-enyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(E)-hex-1-enyl]oxirane-2-carboxylate
PubChem CID14965783
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl 3-[(E)-hex-1-enyl]oxirane-2-carboxylate
SMILESCCCC/C=C/C1OC1C(=O)OCC
InChIInChI=1S/C11H18O3/c1-3-5-6-7-8-9-10(14-9)11(12)13-4-2/h7-10H,3-6H2,1-2H3/b8-7+
InChIKeyWBEXLDYQUZDNCL-BQYQJAHWSA-N
XLogP2.06
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
CID 131848895
CID 131848895
ethyl (5Z,7E)-dodeca-5,7-dienoate
CID 14633807
3-O-ethyl 2-O-(2-methylpropyl) (2R,3S)-oxirane-2,3-dicarboxylate
CID 10242413
ethyl 4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexane-1-carboxylate
CID 139659711
diethyl (1S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102122255
ethyl (E)-tridec-4-enoate
CID 10944557
bis[(E)-dodec-7-enyl] butanedioate
CID 101280844
ethyl (Z)-icos-9-enoate
CID 72941815
bis[(E)-tetradec-9-enyl] butanedioate
CID 101280867
ethyl octadec-8-enoate
CID 71350628
ethyl 18-octadecanoyloxyoctadec-9-enoate
CID 85380657

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(E)-hex-1-enyl]oxirane-2-carboxylate?
The IUPAC name of ethyl 3-[(E)-hex-1-enyl]oxirane-2-carboxylate (CID 14965783) is ethyl 3-[(E)-hex-1-enyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-[(E)-hex-1-enyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl 3-[(E)-hex-1-enyl]oxirane-2-carboxylate is CCCC/C=C/C1OC1C(=O)OCC.
What is the InChIKey of ethyl 3-[(E)-hex-1-enyl]oxirane-2-carboxylate?
The InChIKey is WBEXLDYQUZDNCL-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-5-6-7-8-9-10(14-9)11(12)13-4-2/h7-10H,3-6H2,1-2H3/b8-7+.
What are the key properties of ethyl 3-[(E)-hex-1-enyl]oxirane-2-carboxylate?
ethyl 3-[(E)-hex-1-enyl]oxirane-2-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-hex-1-enyl]oxirane-2-carboxylate is sourced from PubChem (CID 14965783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).