[(2R)-1,1-difluoro-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate

C21H39F2O6P — CID 101200473

IUPAC[(2R)-1,1-difluoro-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COP(=O)(O)O)C(F)F
InChIInChI=1S/C21H39F2O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)29-19(21(22)23)18-28-30(25,26)27/h9-10,19,21H,2-8,11-18H2,1H3,(H2,25,26,27)/b10-9-/t19-/m1/s1
InChIKeyFJPWQJDOXYSIEW-ZBTAVZRMSA-N
MW456.51 g/mol
LogP6.31
Rot. Bonds20

About [(2R)-1,1-difluoro-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate

[(2R)-1,1-difluoro-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate (PubChem CID 101200473) has the molecular formula C21H39F2O6P and a molecular weight of 456.51 g/mol. Its IUPAC name is [(2R)-1,1-difluoro-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[(2R)-1,1-difluoro-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate
PubChem CID101200473
Molecular FormulaC21H39F2O6P
Molecular Weight456.51 g/mol
Exact Mass456.25
IUPAC Name[(2R)-1,1-difluoro-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COP(=O)(O)O)C(F)F
InChIInChI=1S/C21H39F2O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)29-19(21(22)23)18-28-30(25,26)27/h9-10,19,21H,2-8,11-18H2,1H3,(H2,25,26,27)/b10-9-/t19-/m1/s1
InChIKeyFJPWQJDOXYSIEW-ZBTAVZRMSA-N
XLogP6.31
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-1,1-difluoro-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate with MolForge

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

Launch Full Analysis

Related Compounds

[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate
CID 52929535
[(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (Z)-icos-11-enoate
CID 131821977
[(2R)-2-[(E)-octadec-7-enoyl]oxy-3-phosphonooxypropyl] tricosanoate
CID 134746381
(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) (Z)-tetracos-13-enoate
CID 138159754
[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate
CID 52928919
(1-phosphonooxy-3-tridecanoyloxypropan-2-yl) (Z)-octadec-9-enoate
CID 138248355
[(2S)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] (E)-pentadec-9-enoate
CID 172877860
[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] heptadecanoate
CID 52928822
[2-[(Z)-nonadec-9-enoyl]oxy-3-phosphonooxypropyl] pentacosanoate
CID 138237615
[(2R)-2-[(E)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] nonadecanoate
CID 134784155
[(2R)-1-phosphonooxy-3-tetradecanoyloxypropan-2-yl] (E)-octadec-9-enoate
CID 134740038
[(2R)-2-[(E)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] icosanoate
CID 134723861

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1-difluoro-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate?
The IUPAC name of [(2R)-1,1-difluoro-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate (CID 101200473) is [(2R)-1,1-difluoro-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate.
What is the SMILES notation for [(2R)-1,1-difluoro-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate?
The canonical SMILES for [(2R)-1,1-difluoro-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COP(=O)(O)O)C(F)F.
What is the InChIKey of [(2R)-1,1-difluoro-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate?
The InChIKey is FJPWQJDOXYSIEW-ZBTAVZRMSA-N. The full InChI is InChI=1S/C21H39F2O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)29-19(21(22)23)18-28-30(25,26)27/h9-10,19,21H,2-8,11-18H2,1H3,(H2,25,26,27)/b10-9-/t19-/m1/s1.
What are the key properties of [(2R)-1,1-difluoro-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate?
[(2R)-1,1-difluoro-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate has a molecular weight of 456.51 g/mol, XLogP of 6.31, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1-difluoro-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 101200473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).