2-amino-2-[(E)-2-fluorohexadec-2-enyl]propane-1,3-diol

C19H38FNO2 — CID 89415259

IUPAC2-amino-2-[(E)-2-fluorohexadec-2-enyl]propane-1,3-diol
SMILESCCCCCCCCCCCCC/C=C(/F)CC(N)(CO)CO
InChIInChI=1S/C19H38FNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(20)15-19(21,16-22)17-23/h14,22-23H,2-13,15-17,21H2,1H3/b18-14+
InChIKeyVXTXXBQOSJKFHI-NBVRZTHBSA-N
MW331.52 g/mol
LogP4.61
Rot. Bonds16

About 2-amino-2-[(E)-2-fluorohexadec-2-enyl]propane-1,3-diol

2-amino-2-[(E)-2-fluorohexadec-2-enyl]propane-1,3-diol (PubChem CID 89415259) has the molecular formula C19H38FNO2 and a molecular weight of 331.52 g/mol. Its IUPAC name is 2-amino-2-[(E)-2-fluorohexadec-2-enyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[(E)-2-fluorohexadec-2-enyl]propane-1,3-diol
PubChem CID89415259
Molecular FormulaC19H38FNO2
Molecular Weight331.52 g/mol
Exact Mass331.29
IUPAC Name2-amino-2-[(E)-2-fluorohexadec-2-enyl]propane-1,3-diol
SMILESCCCCCCCCCCCCC/C=C(/F)CC(N)(CO)CO
InChIInChI=1S/C19H38FNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(20)15-19(21,16-22)17-23/h14,22-23H,2-13,15-17,21H2,1H3/b18-14+
InChIKeyVXTXXBQOSJKFHI-NBVRZTHBSA-N
XLogP4.61
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.52
LogP ≤ 54.61
H-Bond Donors ≤ 53
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 2-amino-2-[(E)-2-fluorohexadec-2-enyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[(E)-2-fluorohexadec-2-enyl]propane-1,3-diol (CID 89415259) is 2-amino-2-[(E)-2-fluorohexadec-2-enyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[(E)-2-fluorohexadec-2-enyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[(E)-2-fluorohexadec-2-enyl]propane-1,3-diol is CCCCCCCCCCCCC/C=C(/F)CC(N)(CO)CO.
What is the InChIKey of 2-amino-2-[(E)-2-fluorohexadec-2-enyl]propane-1,3-diol?
The InChIKey is VXTXXBQOSJKFHI-NBVRZTHBSA-N. The full InChI is InChI=1S/C19H38FNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(20)15-19(21,16-22)17-23/h14,22-23H,2-13,15-17,21H2,1H3/b18-14+.
What are the key properties of 2-amino-2-[(E)-2-fluorohexadec-2-enyl]propane-1,3-diol?
2-amino-2-[(E)-2-fluorohexadec-2-enyl]propane-1,3-diol has a molecular weight of 331.52 g/mol, XLogP of 4.61, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(E)-2-fluorohexadec-2-enyl]propane-1,3-diol is sourced from PubChem (CID 89415259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).