ethyl (E)-4-fluoro-3-hydroxynonadec-4-enoate

C21H39FO3 — CID 134881678

IUPACethyl (E)-4-fluoro-3-hydroxynonadec-4-enoate
SMILESCCCCCCCCCCCCCC/C=C(/F)C(O)CC(=O)OCC
InChIInChI=1S/C21H39FO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20(23)18-21(24)25-4-2/h17,20,23H,3-16,18H2,1-2H3/b19-17+
InChIKeyWPYRXIMTFXYNRW-HTXNQAPBSA-N
MW358.54 g/mol
LogP6.25
Rot. Bonds17

About ethyl (E)-4-fluoro-3-hydroxynonadec-4-enoate

ethyl (E)-4-fluoro-3-hydroxynonadec-4-enoate (PubChem CID 134881678) has the molecular formula C21H39FO3 and a molecular weight of 358.54 g/mol. Its IUPAC name is ethyl (E)-4-fluoro-3-hydroxynonadec-4-enoate.

Molecular Properties

Compound Nameethyl (E)-4-fluoro-3-hydroxynonadec-4-enoate
PubChem CID134881678
Molecular FormulaC21H39FO3
Molecular Weight358.54 g/mol
Exact Mass358.29
IUPAC Nameethyl (E)-4-fluoro-3-hydroxynonadec-4-enoate
SMILESCCCCCCCCCCCCCC/C=C(/F)C(O)CC(=O)OCC
InChIInChI=1S/C21H39FO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20(23)18-21(24)25-4-2/h17,20,23H,3-16,18H2,1-2H3/b19-17+
InChIKeyWPYRXIMTFXYNRW-HTXNQAPBSA-N
XLogP6.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.54
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-fluoro-3-hydroxynonadec-4-enoate?
The IUPAC name of ethyl (E)-4-fluoro-3-hydroxynonadec-4-enoate (CID 134881678) is ethyl (E)-4-fluoro-3-hydroxynonadec-4-enoate.
What is the SMILES notation for ethyl (E)-4-fluoro-3-hydroxynonadec-4-enoate?
The canonical SMILES for ethyl (E)-4-fluoro-3-hydroxynonadec-4-enoate is CCCCCCCCCCCCCC/C=C(/F)C(O)CC(=O)OCC.
What is the InChIKey of ethyl (E)-4-fluoro-3-hydroxynonadec-4-enoate?
The InChIKey is WPYRXIMTFXYNRW-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H39FO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20(23)18-21(24)25-4-2/h17,20,23H,3-16,18H2,1-2H3/b19-17+.
What are the key properties of ethyl (E)-4-fluoro-3-hydroxynonadec-4-enoate?
ethyl (E)-4-fluoro-3-hydroxynonadec-4-enoate has a molecular weight of 358.54 g/mol, XLogP of 6.25, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-fluoro-3-hydroxynonadec-4-enoate is sourced from PubChem (CID 134881678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).