[2-hydroxyethyl(octadecanoyloxy)phosphoryl] octadecanoate

C38H75O6P — CID 87607086

IUPAC[2-hydroxyethyl(octadecanoyloxy)phosphoryl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OP(=O)(CCO)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H75O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(40)43-45(42,36-35-39)44-38(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-36H2,1-2H3
InChIKeyDZRGDAACYLXVLB-UHFFFAOYSA-N
MW658.99 g/mol
LogP12.78
Rot. Bonds36

About [2-hydroxyethyl(octadecanoyloxy)phosphoryl] octadecanoate

[2-hydroxyethyl(octadecanoyloxy)phosphoryl] octadecanoate (PubChem CID 87607086) has the molecular formula C38H75O6P and a molecular weight of 658.99 g/mol. Its IUPAC name is [2-hydroxyethyl(octadecanoyloxy)phosphoryl] octadecanoate.

Molecular Properties

Compound Name[2-hydroxyethyl(octadecanoyloxy)phosphoryl] octadecanoate
PubChem CID87607086
Molecular FormulaC38H75O6P
Molecular Weight658.99 g/mol
Exact Mass658.53
IUPAC Name[2-hydroxyethyl(octadecanoyloxy)phosphoryl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OP(=O)(CCO)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H75O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(40)43-45(42,36-35-39)44-38(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-36H2,1-2H3
InChIKeyDZRGDAACYLXVLB-UHFFFAOYSA-N
XLogP12.78
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.99
LogP ≤ 512.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

di(octanoyloxy)phosphoryl octanoate
CID 57032543
[hydroxy(octadecanoyloxy)phosphoryl] octadecanoate
CID 50913067
fluoro(icosanoyloxy)phosphinic acid
CID 175870939
trisodium;hydride;phosphono octadecanoate
CID 175375815
potassium;hydride;phosphono decanoate
CID 173362975
[hydroxy(methoxy)phosphoryl] octadecanoate
CID 172713209
ethene;phosphono octadecanoate;hydrate
CID 175287151
[hydroxy(phosphonooxy)phosphoryl] octadecanoate
CID 175419866
sodium methyl octadecanoyl phosphate
CID 172713208
dodecanoyl dodecanoate;ethanol
CID 157135932
henicosanoyl docosanoate
CID 175302110
heptadecanoyl heptadecaneperoxoate
CID 53438513

Frequently Asked Questions

What is the IUPAC name of [2-hydroxyethyl(octadecanoyloxy)phosphoryl] octadecanoate?
The IUPAC name of [2-hydroxyethyl(octadecanoyloxy)phosphoryl] octadecanoate (CID 87607086) is [2-hydroxyethyl(octadecanoyloxy)phosphoryl] octadecanoate.
What is the SMILES notation for [2-hydroxyethyl(octadecanoyloxy)phosphoryl] octadecanoate?
The canonical SMILES for [2-hydroxyethyl(octadecanoyloxy)phosphoryl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OP(=O)(CCO)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-hydroxyethyl(octadecanoyloxy)phosphoryl] octadecanoate?
The InChIKey is DZRGDAACYLXVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H75O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(40)43-45(42,36-35-39)44-38(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-36H2,1-2H3.
What are the key properties of [2-hydroxyethyl(octadecanoyloxy)phosphoryl] octadecanoate?
[2-hydroxyethyl(octadecanoyloxy)phosphoryl] octadecanoate has a molecular weight of 658.99 g/mol, XLogP of 12.78, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxyethyl(octadecanoyloxy)phosphoryl] octadecanoate is sourced from PubChem (CID 87607086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).