(2-hydroxy-3-phosphonooxypropyl) icos-13-enoate

C23H45O7P — CID 54376151

IUPAC(2-hydroxy-3-phosphonooxypropyl) icos-13-enoate
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)O
InChIInChI=1S/C23H45O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h7-8,22,24H,2-6,9-21H2,1H3,(H2,26,27,28)
InChIKeyUWPUIZDFMSIUMM-UHFFFAOYSA-N
MW464.58 g/mol
LogP5.82
Rot. Bonds22

About (2-hydroxy-3-phosphonooxypropyl) icos-13-enoate

(2-hydroxy-3-phosphonooxypropyl) icos-13-enoate (PubChem CID 54376151) has the molecular formula C23H45O7P and a molecular weight of 464.58 g/mol. Its IUPAC name is (2-hydroxy-3-phosphonooxypropyl) icos-13-enoate.

Molecular Properties

Compound Name(2-hydroxy-3-phosphonooxypropyl) icos-13-enoate
PubChem CID54376151
Molecular FormulaC23H45O7P
Molecular Weight464.58 g/mol
Exact Mass464.29
IUPAC Name(2-hydroxy-3-phosphonooxypropyl) icos-13-enoate
SMILESCCCCCCC=CCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)O
InChIInChI=1S/C23H45O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h7-8,22,24H,2-6,9-21H2,1H3,(H2,26,27,28)
InChIKeyUWPUIZDFMSIUMM-UHFFFAOYSA-N
XLogP5.82
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.58
LogP ≤ 55.82
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'}

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Related Compounds

[(2R)-2-hydroxy-3-phosphonooxypropyl] nonadec-9-enoate
CID 123636603
(2-hydroxy-3-phosphonooxypropyl) (Z)-henicos-11-enoate
CID 138150720
[(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 (2-hydroxy-3-phosphonooxypropyl) icos-13-enoate?
The IUPAC name of (2-hydroxy-3-phosphonooxypropyl) icos-13-enoate (CID 54376151) is (2-hydroxy-3-phosphonooxypropyl) icos-13-enoate.
What is the SMILES notation for (2-hydroxy-3-phosphonooxypropyl) icos-13-enoate?
The canonical SMILES for (2-hydroxy-3-phosphonooxypropyl) icos-13-enoate is CCCCCCC=CCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)O.
What is the InChIKey of (2-hydroxy-3-phosphonooxypropyl) icos-13-enoate?
The InChIKey is UWPUIZDFMSIUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h7-8,22,24H,2-6,9-21H2,1H3,(H2,26,27,28).
What are the key properties of (2-hydroxy-3-phosphonooxypropyl) icos-13-enoate?
(2-hydroxy-3-phosphonooxypropyl) icos-13-enoate has a molecular weight of 464.58 g/mol, XLogP of 5.82, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-phosphonooxypropyl) icos-13-enoate is sourced from PubChem (CID 54376151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).