[1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate

C35H69O10P — CID 138229478

IUPAC[1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCC
InChIInChI=1S/C35H69O10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-35(39)45-33(29-37)31-43-46(40,41)42-30-32(28-36)44-34(38)26-24-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,40,41)
InChIKeyOOYOSUMFEIVDSH-UHFFFAOYSA-N
MW680.90 g/mol
LogP8.72
Rot. Bonds35

About [1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate

[1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate (PubChem CID 138229478) has the molecular formula C35H69O10P and a molecular weight of 680.90 g/mol. Its IUPAC name is [1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate.

Molecular Properties

Compound Name[1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate
PubChem CID138229478
Molecular FormulaC35H69O10P
Molecular Weight680.90 g/mol
Exact Mass680.46
IUPAC Name[1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCC
InChIInChI=1S/C35H69O10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-35(39)45-33(29-37)31-43-46(40,41)42-30-32(28-36)44-34(38)26-24-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,40,41)
InChIKeyOOYOSUMFEIVDSH-UHFFFAOYSA-N
XLogP8.72
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.90
LogP ≤ 58.72
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-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate
CID 138231386
[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-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate?
The IUPAC name of [1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate (CID 138229478) is [1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate.
What is the SMILES notation for [1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate?
The canonical SMILES for [1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate is CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCC.
What is the InChIKey of [1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate?
The InChIKey is OOYOSUMFEIVDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69O10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-35(39)45-33(29-37)31-43-46(40,41)42-30-32(28-36)44-34(38)26-24-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,40,41).
What are the key properties of [1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate?
[1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate has a molecular weight of 680.90 g/mol, XLogP of 8.72, 35 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate is sourced from PubChem (CID 138229478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).