[(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate

C22H43O7P — CID 123636603

IUPAC[(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate
SMILESCCCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
InChIInChI=1S/C22H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24)28-19-21(23)20-29-30(25,26)27/h10-11,21,23H,2-9,12-20H2,1H3,(H2,25,26,27)/t21-/m1/s1
InChIKeyPBTCGPITOGPANY-OAQYLSRUSA-N
MW450.55 g/mol
LogP5.43
Rot. Bonds21

About [(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate

[(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate (PubChem CID 123636603) has the molecular formula C22H43O7P and a molecular weight of 450.55 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate
PubChem CID123636603
Molecular FormulaC22H43O7P
Molecular Weight450.55 g/mol
Exact Mass450.27
IUPAC Name[(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate
SMILESCCCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
InChIInChI=1S/C22H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24)28-19-21(23)20-29-30(25,26)27/h10-11,21,23H,2-9,12-20H2,1H3,(H2,25,26,27)/t21-/m1/s1
InChIKeyPBTCGPITOGPANY-OAQYLSRUSA-N
XLogP5.43
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-2-hydroxy-3-phosphonooxypropyl] nonadec-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

(2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate
CID 138150720
(2-hydroxy-3-phosphonooxypropyl) icos-13-enoate
CID 54376151
[(2R)-2-hydroxy-3-phosphonooxypropyl] heptadec-9-enoate
CID 3247018
1-Linoleoyl-2-hydroxy-sn-glycero-3-PA (sodium salt)
CID 171042956
[3-[[3-[[3-[(Z)-hexadec-7-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] docosanoate
CID 165231164
[(2R)-2-hydroxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate;[(2R)-2-hydroxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate;[(2R)-2-hydroxy-3-phosphonooxypropyl] propanoate
CID 161370110
3-[hydroxy-(2-hydroxy-3-phosphonooxypropoxy)phosphoryl]oxypropyl (Z)-octadec-11-enoate
CID 174207549
[2-hydroxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 131766684
[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 88832893
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate
CID 131801742
[(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (E)-octadec-9-enoate
CID 124524475
[(2R)-2-hydroxy-3-octadecanoyloxypropyl] (Z)-icos-11-enoate
CID 131801762

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate?
The IUPAC name of [(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate (CID 123636603) is [(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate.
What is the SMILES notation for [(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate?
The canonical SMILES for [(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate is CCCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O.
What is the InChIKey of [(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate?
The InChIKey is PBTCGPITOGPANY-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24)28-19-21(23)20-29-30(25,26)27/h10-11,21,23H,2-9,12-20H2,1H3,(H2,25,26,27)/t21-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate?
[(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate has a molecular weight of 450.55 g/mol, XLogP of 5.43, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate is sourced from PubChem (CID 123636603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).