ethyl 3-pentadeca-6,8,10-trienyloxirane-2-carboxylate

C20H32O3 — CID 174851869

IUPACethyl 3-pentadeca-6,8,10-trienyloxirane-2-carboxylate
SMILESCCCCC=CC=CC=CCCCCCC1OC1C(=O)OCC
InChIInChI=1S/C20H32O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(23-18)20(21)22-4-2/h7-12,18-19H,3-6,13-17H2,1-2H3
InChIKeyJGNJLQLEWZUEGZ-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.13
Rot. Bonds13

About ethyl 3-pentadeca-6,8,10-trienyloxirane-2-carboxylate

ethyl 3-pentadeca-6,8,10-trienyloxirane-2-carboxylate (PubChem CID 174851869) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is ethyl 3-pentadeca-6,8,10-trienyloxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-pentadeca-6,8,10-trienyloxirane-2-carboxylate
PubChem CID174851869
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Nameethyl 3-pentadeca-6,8,10-trienyloxirane-2-carboxylate
SMILESCCCCC=CC=CC=CCCCCCC1OC1C(=O)OCC
InChIInChI=1S/C20H32O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(23-18)20(21)22-4-2/h7-12,18-19H,3-6,13-17H2,1-2H3
InChIKeyJGNJLQLEWZUEGZ-UHFFFAOYSA-N
XLogP5.13
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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 3-pentadeca-6,8,10-trienyloxirane-2-carboxylate?
The IUPAC name of ethyl 3-pentadeca-6,8,10-trienyloxirane-2-carboxylate (CID 174851869) is ethyl 3-pentadeca-6,8,10-trienyloxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-pentadeca-6,8,10-trienyloxirane-2-carboxylate?
The canonical SMILES for ethyl 3-pentadeca-6,8,10-trienyloxirane-2-carboxylate is CCCCC=CC=CC=CCCCCCC1OC1C(=O)OCC.
What is the InChIKey of ethyl 3-pentadeca-6,8,10-trienyloxirane-2-carboxylate?
The InChIKey is JGNJLQLEWZUEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(23-18)20(21)22-4-2/h7-12,18-19H,3-6,13-17H2,1-2H3.
What are the key properties of ethyl 3-pentadeca-6,8,10-trienyloxirane-2-carboxylate?
ethyl 3-pentadeca-6,8,10-trienyloxirane-2-carboxylate has a molecular weight of 320.47 g/mol, XLogP of 5.13, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-pentadeca-6,8,10-trienyloxirane-2-carboxylate is sourced from PubChem (CID 174851869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).