ethenyl (E)-tetradec-3-enoate

C16H28O2 — CID 141056005

IUPACethenyl (E)-tetradec-3-enoate
SMILESC=COC(=O)C/C=C/CCCCCCCCCC
InChIInChI=1S/C16H28O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h4,13-14H,2-3,5-12,15H2,1H3/b14-13+
InChIKeyQPRYKESZKOGVRR-BUHFOSPRSA-N
MW252.40 g/mol
LogP5.15
Rot. Bonds12

About ethenyl (E)-tetradec-3-enoate

ethenyl (E)-tetradec-3-enoate (PubChem CID 141056005) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is ethenyl (E)-tetradec-3-enoate.

Molecular Properties

Compound Nameethenyl (E)-tetradec-3-enoate
PubChem CID141056005
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Nameethenyl (E)-tetradec-3-enoate
SMILESC=COC(=O)C/C=C/CCCCCCCCCC
InChIInChI=1S/C16H28O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h4,13-14H,2-3,5-12,15H2,1H3/b14-13+
InChIKeyQPRYKESZKOGVRR-BUHFOSPRSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.40
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethenyl (E)-non-3-enoate
CID 101276190
ethenyl (9Z,12Z)-octadeca-9,12-dienoate
CID 87157382
methyl (Z)-hexadec-3-enoate
CID 91746830
methyl tridec-3-enoate
CID 72597559
ethenyl heptatriacontanoate
CID 139682782
ethenyl octacosanoate
CID 54439588
ethenyl tetracontanoate
CID 139682936
ethenyl henpentacontanoate
CID 139683011
acetyl dec-3-enoate
CID 174638238
ethenyl nonacos-2-enoate
CID 139682901
ethenyl butanoate;ethenyl octadecanoate
CID 161122383
methyl (3E,6E)-octadeca-3,6-dienoate
CID 14122947

Frequently Asked Questions

What is the IUPAC name of ethenyl (E)-tetradec-3-enoate?
The IUPAC name of ethenyl (E)-tetradec-3-enoate (CID 141056005) is ethenyl (E)-tetradec-3-enoate.
What is the SMILES notation for ethenyl (E)-tetradec-3-enoate?
The canonical SMILES for ethenyl (E)-tetradec-3-enoate is C=COC(=O)C/C=C/CCCCCCCCCC.
What is the InChIKey of ethenyl (E)-tetradec-3-enoate?
The InChIKey is QPRYKESZKOGVRR-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H28O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h4,13-14H,2-3,5-12,15H2,1H3/b14-13+.
What are the key properties of ethenyl (E)-tetradec-3-enoate?
ethenyl (E)-tetradec-3-enoate has a molecular weight of 252.40 g/mol, XLogP of 5.15, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (E)-tetradec-3-enoate is sourced from PubChem (CID 141056005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).