14-[1-[hydroxy(methyl)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl]oxy-14-oxotetradecanoic acid

C32H61O9P — CID 23529898

IUPAC14-[1-[hydroxy(methyl)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl]oxy-14-oxotetradecanoic acid
SMILESCCCCCCCCCCCCCC(=O)OCC(COP(C)(=O)O)OC(=O)CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C32H61O9P/c1-3-4-5-6-7-8-9-13-16-19-22-25-31(35)39-27-29(28-40-42(2,37)38)41-32(36)26-23-20-17-14-11-10-12-15-18-21-24-30(33)34/h29H,3-28H2,1-2H3,(H,33,34)(H,37,38)
InChIKeyDLAWTFJSAKDHOP-UHFFFAOYSA-N
MW620.81 g/mol
LogP8.74
Rot. Bonds31

About 14-[1-[hydroxy(methyl)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl]oxy-14-oxotetradecanoic acid

14-[1-[hydroxy(methyl)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl]oxy-14-oxotetradecanoic acid (PubChem CID 23529898) has the molecular formula C32H61O9P and a molecular weight of 620.81 g/mol. Its IUPAC name is 14-[1-[hydroxy(methyl)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl]oxy-14-oxotetradecanoic acid.

Molecular Properties

Compound Name14-[1-[hydroxy(methyl)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl]oxy-14-oxotetradecanoic acid
PubChem CID23529898
Molecular FormulaC32H61O9P
Molecular Weight620.81 g/mol
Exact Mass620.41
IUPAC Name14-[1-[hydroxy(methyl)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl]oxy-14-oxotetradecanoic acid
SMILESCCCCCCCCCCCCCC(=O)OCC(COP(C)(=O)O)OC(=O)CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C32H61O9P/c1-3-4-5-6-7-8-9-13-16-19-22-25-31(35)39-27-29(28-40-42(2,37)38)41-32(36)26-23-20-17-14-11-10-12-15-18-21-24-30(33)34/h29H,3-28H2,1-2H3,(H,33,34)(H,37,38)
InChIKeyDLAWTFJSAKDHOP-UHFFFAOYSA-N
XLogP8.74
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.81
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,3-di(hexadecanoyloxy)propoxy-methylphosphinic acid
CID 118012335
[(2R)-2,3-di(octadecanoyloxy)propoxy]-methylphosphinic acid
CID 58948036
5-[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl]oxy-5-oxopentanoic acid
CID 134812504
2,3-di(dodecanoyloxy)propyl dodecanoate;dodecanoic acid
CID 161443487
5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-5-oxopentanoic acid
CID 23322903
5-[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-(5-oxohexanoyloxy)propoxy]-5-oxopentanoic acid
CID 174184490
(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) hexadecanoate
CID 75067300
(1-nonanoyloxy-3-phosphonooxypropan-2-yl) decanoate
CID 16747450
[(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] pentacosanoate
CID 134768254
(1-octadecanoyloxy-3-phosphonooxypropan-2-yl) icosanoate
CID 75962409
[(2R)-1-decanoyloxy-3-phosphonooxypropan-2-yl] henicosanoate
CID 131821861
[(2S)-2-nonanoyloxy-3-phosphonooxypropyl] nonanoate
CID 155801611

Frequently Asked Questions

What is the IUPAC name of 14-[1-[hydroxy(methyl)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl]oxy-14-oxotetradecanoic acid?
The IUPAC name of 14-[1-[hydroxy(methyl)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl]oxy-14-oxotetradecanoic acid (CID 23529898) is 14-[1-[hydroxy(methyl)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl]oxy-14-oxotetradecanoic acid.
What is the SMILES notation for 14-[1-[hydroxy(methyl)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl]oxy-14-oxotetradecanoic acid?
The canonical SMILES for 14-[1-[hydroxy(methyl)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl]oxy-14-oxotetradecanoic acid is CCCCCCCCCCCCCC(=O)OCC(COP(C)(=O)O)OC(=O)CCCCCCCCCCCCC(=O)O.
What is the InChIKey of 14-[1-[hydroxy(methyl)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl]oxy-14-oxotetradecanoic acid?
The InChIKey is DLAWTFJSAKDHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H61O9P/c1-3-4-5-6-7-8-9-13-16-19-22-25-31(35)39-27-29(28-40-42(2,37)38)41-32(36)26-23-20-17-14-11-10-12-15-18-21-24-30(33)34/h29H,3-28H2,1-2H3,(H,33,34)(H,37,38).
What are the key properties of 14-[1-[hydroxy(methyl)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl]oxy-14-oxotetradecanoic acid?
14-[1-[hydroxy(methyl)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl]oxy-14-oxotetradecanoic acid has a molecular weight of 620.81 g/mol, XLogP of 8.74, 31 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[1-[hydroxy(methyl)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl]oxy-14-oxotetradecanoic acid is sourced from PubChem (CID 23529898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).