[hydroxy(octadecanoyloxy)phosphoryl] octadecanoate

C36H71O6P — CID 50913067

IUPAC[hydroxy(octadecanoyloxy)phosphoryl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OP(=O)(O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H71O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)41-43(39,40)42-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3,(H,39,40)
InChIKeyOIUNRZLQJONVGP-UHFFFAOYSA-N
MW630.93 g/mol
LogP12.70
Rot. Bonds34

About [hydroxy(octadecanoyloxy)phosphoryl] octadecanoate

[hydroxy(octadecanoyloxy)phosphoryl] octadecanoate (PubChem CID 50913067) has the molecular formula C36H71O6P and a molecular weight of 630.93 g/mol. Its IUPAC name is [hydroxy(octadecanoyloxy)phosphoryl] octadecanoate.

Molecular Properties

Compound Name[hydroxy(octadecanoyloxy)phosphoryl] octadecanoate
PubChem CID50913067
Molecular FormulaC36H71O6P
Molecular Weight630.93 g/mol
Exact Mass630.50
IUPAC Name[hydroxy(octadecanoyloxy)phosphoryl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OP(=O)(O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H71O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)41-43(39,40)42-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3,(H,39,40)
InChIKeyOIUNRZLQJONVGP-UHFFFAOYSA-N
XLogP12.70
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.93
LogP ≤ 512.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[hydroxy(methoxy)phosphoryl] octadecanoate
CID 172713209
[[(Z)-hexadec-9-enoyl]oxy-hydroxyphosphoryl] (Z)-hexadec-9-enoate
CID 10057255
[hydroxy(phosphonooxy)phosphoryl] octadecanoate
CID 175419866
2-[hydroxy(octadecanoyloxy)phosphoryl]oxyacetic acid
CID 174800195
di(octanoyloxy)phosphoryl octanoate
CID 57032543
fluoro(icosanoyloxy)phosphinic acid
CID 175870939
trisodium;hydride;phosphono octadecanoate
CID 175375815
potassium;hydride;phosphono decanoate
CID 173362975
ethene;phosphono octadecanoate;hydrate
CID 175287151
[hydroxy(phenoxy)phosphoryl] octadecanoate
CID 174873653
phosphono docos-13-enoate
CID 173153244
sodium 1-hydroxy-3-[hydroxy(octadecanoyloxy)phosphoryl]oxypropan-2-olate
CID 23712882

Frequently Asked Questions

What is the IUPAC name of [hydroxy(octadecanoyloxy)phosphoryl] octadecanoate?
The IUPAC name of [hydroxy(octadecanoyloxy)phosphoryl] octadecanoate (CID 50913067) is [hydroxy(octadecanoyloxy)phosphoryl] octadecanoate.
What is the SMILES notation for [hydroxy(octadecanoyloxy)phosphoryl] octadecanoate?
The canonical SMILES for [hydroxy(octadecanoyloxy)phosphoryl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OP(=O)(O)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [hydroxy(octadecanoyloxy)phosphoryl] octadecanoate?
The InChIKey is OIUNRZLQJONVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)41-43(39,40)42-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3,(H,39,40).
What are the key properties of [hydroxy(octadecanoyloxy)phosphoryl] octadecanoate?
[hydroxy(octadecanoyloxy)phosphoryl] octadecanoate has a molecular weight of 630.93 g/mol, XLogP of 12.70, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(octadecanoyloxy)phosphoryl] octadecanoate is sourced from PubChem (CID 50913067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).