[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate

C36H73O7P — CID 52929645

IUPAC[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C36H73O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(37)43-35(34-42-44(38,39)40)33-41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H2,38,39,40)/t35-/m1/s1
InChIKeyJFKLPUOPECOEDO-PGUFJCEWSA-N
MW648.95 g/mol
LogP11.38
Rot. Bonds36

About [(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate

[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate (PubChem CID 52929645) has the molecular formula C36H73O7P and a molecular weight of 648.95 g/mol. Its IUPAC name is [(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate.

Molecular Properties

Compound Name[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate
PubChem CID52929645
Molecular FormulaC36H73O7P
Molecular Weight648.95 g/mol
Exact Mass648.51
IUPAC Name[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C36H73O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(37)43-35(34-42-44(38,39)40)33-41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H2,38,39,40)/t35-/m1/s1
InChIKeyJFKLPUOPECOEDO-PGUFJCEWSA-N
XLogP11.38
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.95
LogP ≤ 511.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate 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)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate
CID 52929647
(1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate
CID 10054421
[(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (Z)-hexadec-9-enoate
CID 52929611
[(2S)-1-(2-hydroxyethoxy)-3-phosphonooxypropan-2-yl] octadecanoate
CID 101268835
[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
CID 52929603
[(2R)-1-icosoxy-3-phosphonooxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 52929617
1,3-di(henicosoxy)propan-2-yl docosanoate
CID 22082416
1,3-di(pentadecoxy)propan-2-yl hexadecanoate
CID 22082424
(1-octadecanoyloxy-3-phosphonooxypropan-2-yl) heptacosanoate
CID 138224232
[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate
CID 163410232
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] henicosanoate
CID 52929272
(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate
CID 75961505

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate?
The IUPAC name of [(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate (CID 52929645) is [(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate.
What is the SMILES notation for [(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate?
The canonical SMILES for [(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate is CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate?
The InChIKey is JFKLPUOPECOEDO-PGUFJCEWSA-N. The full InChI is InChI=1S/C36H73O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(37)43-35(34-42-44(38,39)40)33-41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H2,38,39,40)/t35-/m1/s1.
What are the key properties of [(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate?
[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate has a molecular weight of 648.95 g/mol, XLogP of 11.38, 36 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate is sourced from PubChem (CID 52929645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).