ethyl (E)-2,2-difluorotetradec-3-enoate

C16H28F2O2 — CID 89483928

IUPACethyl (E)-2,2-difluorotetradec-3-enoate
SMILESCCCCCCCCCC/C=C/C(F)(F)C(=O)OCC
InChIInChI=1S/C16H28F2O2/c1-3-5-6-7-8-9-10-11-12-13-14-16(17,18)15(19)20-4-2/h13-14H,3-12H2,1-2H3/b14-13+
InChIKeyVWICYYZQXKITQB-BUHFOSPRSA-N
MW290.39 g/mol
LogP5.27
Rot. Bonds12

About ethyl (E)-2,2-difluorotetradec-3-enoate

ethyl (E)-2,2-difluorotetradec-3-enoate (PubChem CID 89483928) has the molecular formula C16H28F2O2 and a molecular weight of 290.39 g/mol. Its IUPAC name is ethyl (E)-2,2-difluorotetradec-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2,2-difluorotetradec-3-enoate
PubChem CID89483928
Molecular FormulaC16H28F2O2
Molecular Weight290.39 g/mol
Exact Mass290.21
IUPAC Nameethyl (E)-2,2-difluorotetradec-3-enoate
SMILESCCCCCCCCCC/C=C/C(F)(F)C(=O)OCC
InChIInChI=1S/C16H28F2O2/c1-3-5-6-7-8-9-10-11-12-13-14-16(17,18)15(19)20-4-2/h13-14H,3-12H2,1-2H3/b14-13+
InChIKeyVWICYYZQXKITQB-BUHFOSPRSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.39
LogP ≤ 55.27
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'}

Analyze ethyl (E)-2,2-difluorotetradec-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,2-difluorotetradec-3-enoate?
The IUPAC name of ethyl (E)-2,2-difluorotetradec-3-enoate (CID 89483928) is ethyl (E)-2,2-difluorotetradec-3-enoate.
What is the SMILES notation for ethyl (E)-2,2-difluorotetradec-3-enoate?
The canonical SMILES for ethyl (E)-2,2-difluorotetradec-3-enoate is CCCCCCCCCC/C=C/C(F)(F)C(=O)OCC.
What is the InChIKey of ethyl (E)-2,2-difluorotetradec-3-enoate?
The InChIKey is VWICYYZQXKITQB-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H28F2O2/c1-3-5-6-7-8-9-10-11-12-13-14-16(17,18)15(19)20-4-2/h13-14H,3-12H2,1-2H3/b14-13+.
What are the key properties of ethyl (E)-2,2-difluorotetradec-3-enoate?
ethyl (E)-2,2-difluorotetradec-3-enoate has a molecular weight of 290.39 g/mol, XLogP of 5.27, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,2-difluorotetradec-3-enoate is sourced from PubChem (CID 89483928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).