[1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate

C42H83O10P — CID 138231386

IUPAC[1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCC
InChIInChI=1S/C42H83O10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-42(46)52-40(36-44)38-50-53(47,48)49-37-39(35-43)51-41(45)33-31-29-27-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,47,48)
InChIKeyOUZZTNHKZGXHMU-UHFFFAOYSA-N
MW779.09 g/mol
LogP11.45
Rot. Bonds42

About [1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate

[1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate (PubChem CID 138231386) has the molecular formula C42H83O10P and a molecular weight of 779.09 g/mol. Its IUPAC name is [1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate.

Molecular Properties

Compound Name[1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate
PubChem CID138231386
Molecular FormulaC42H83O10P
Molecular Weight779.09 g/mol
Exact Mass778.57
IUPAC Name[1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCC
InChIInChI=1S/C42H83O10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-42(46)52-40(36-44)38-50-53(47,48)49-37-39(35-43)51-41(45)33-31-29-27-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,47,48)
InChIKeyOUZZTNHKZGXHMU-UHFFFAOYSA-N
XLogP11.45
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.09
LogP ≤ 511.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentadecanoate
CID 138130296
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-nonanoyloxypropoxy)phosphoryl]oxypropan-2-yl] henicosanoate
CID 138234615
[1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] heptacosanoate
CID 138123819
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] nonadecanoate
CID 138225186
[1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate
CID 138229478
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octadecanoate
CID 138168967
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentacosanoate
CID 138184940
[1-[(2-heptanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate
CID 138299295
[1-[(2-docosanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate
CID 138276977
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octanoate
CID 122371171
[1-[(2-heptadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] henicosanoate
CID 138238203
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-pentanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octanoate
CID 138149022

Frequently Asked Questions

What is the IUPAC name of [1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate?
The IUPAC name of [1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate (CID 138231386) is [1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate.
What is the SMILES notation for [1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate?
The canonical SMILES for [1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCC.
What is the InChIKey of [1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate?
The InChIKey is OUZZTNHKZGXHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H83O10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-42(46)52-40(36-44)38-50-53(47,48)49-37-39(35-43)51-41(45)33-31-29-27-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,47,48).
What are the key properties of [1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate?
[1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate has a molecular weight of 779.09 g/mol, XLogP of 11.45, 42 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate is sourced from PubChem (CID 138231386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).