ethyl (E)-3-propyltridec-4-enoate

C18H34O2 — CID 134916411

IUPACethyl (E)-3-propyltridec-4-enoate
SMILESCCCCCCCC/C=C/C(CCC)CC(=O)OCC
InChIInChI=1S/C18H34O2/c1-4-7-8-9-10-11-12-13-15-17(14-5-2)16-18(19)20-6-3/h13,15,17H,4-12,14,16H2,1-3H3/b15-13+
InChIKeyOWASNETYVHKBNG-FYWRMAATSA-N
MW282.47 g/mol
LogP5.66
Rot. Bonds13

About ethyl (E)-3-propyltridec-4-enoate

ethyl (E)-3-propyltridec-4-enoate (PubChem CID 134916411) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is ethyl (E)-3-propyltridec-4-enoate.

Molecular Properties

Compound Nameethyl (E)-3-propyltridec-4-enoate
PubChem CID134916411
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Nameethyl (E)-3-propyltridec-4-enoate
SMILESCCCCCCCC/C=C/C(CCC)CC(=O)OCC
InChIInChI=1S/C18H34O2/c1-4-7-8-9-10-11-12-13-15-17(14-5-2)16-18(19)20-6-3/h13,15,17H,4-12,14,16H2,1-3H3/b15-13+
InChIKeyOWASNETYVHKBNG-FYWRMAATSA-N
XLogP5.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-sulfanyldec-4-enoate
CID 54509011
ethyl (Z,3R)-3-hydroxytetradec-7-enoate
CID 24881362
ethyl (E)-3-methoxydec-4-enoate
CID 139473477
ethyl (Z)-3-hydroxyoctadec-9-enoate
CID 169441967
butanedioic acid;bis(diethyl 2-oct-1-enylbutanedioate)
CID 174385274
ethyl 16-hydroxynonadec-14-enoate
CID 86215773
ethyl octadec-8-enoate
CID 71350628
ethyl (E)-tridec-4-enoate
CID 10944557
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl 2-propyltetradec-5-enoate
CID 154049027
ethyl 2-propyloctadec-5-enoate
CID 91292288
dimethyl 2-oct-1-enylbutanedioate
CID 57260825

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-propyltridec-4-enoate?
The IUPAC name of ethyl (E)-3-propyltridec-4-enoate (CID 134916411) is ethyl (E)-3-propyltridec-4-enoate.
What is the SMILES notation for ethyl (E)-3-propyltridec-4-enoate?
The canonical SMILES for ethyl (E)-3-propyltridec-4-enoate is CCCCCCCC/C=C/C(CCC)CC(=O)OCC.
What is the InChIKey of ethyl (E)-3-propyltridec-4-enoate?
The InChIKey is OWASNETYVHKBNG-FYWRMAATSA-N. The full InChI is InChI=1S/C18H34O2/c1-4-7-8-9-10-11-12-13-15-17(14-5-2)16-18(19)20-6-3/h13,15,17H,4-12,14,16H2,1-3H3/b15-13+.
What are the key properties of ethyl (E)-3-propyltridec-4-enoate?
ethyl (E)-3-propyltridec-4-enoate has a molecular weight of 282.47 g/mol, XLogP of 5.66, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-propyltridec-4-enoate is sourced from PubChem (CID 134916411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).