2-[hydroxy(octadecanoyloxy)phosphoryl]oxyacetic acid

C20H39O7P — CID 174800195

IUPAC2-[hydroxy(octadecanoyloxy)phosphoryl]oxyacetic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OP(=O)(O)OCC(=O)O
InChIInChI=1S/C20H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)27-28(24,25)26-18-19(21)22/h2-18H2,1H3,(H,21,22)(H,24,25)
InChIKeyDWUFDQNBNBJNIB-UHFFFAOYSA-N
MW422.50 g/mol
LogP5.99
Rot. Bonds20

About 2-[hydroxy(octadecanoyloxy)phosphoryl]oxyacetic acid

2-[hydroxy(octadecanoyloxy)phosphoryl]oxyacetic acid (PubChem CID 174800195) has the molecular formula C20H39O7P and a molecular weight of 422.50 g/mol. Its IUPAC name is 2-[hydroxy(octadecanoyloxy)phosphoryl]oxyacetic acid.

Molecular Properties

Compound Name2-[hydroxy(octadecanoyloxy)phosphoryl]oxyacetic acid
PubChem CID174800195
Molecular FormulaC20H39O7P
Molecular Weight422.50 g/mol
Exact Mass422.24
IUPAC Name2-[hydroxy(octadecanoyloxy)phosphoryl]oxyacetic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OP(=O)(O)OCC(=O)O
InChIInChI=1S/C20H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)27-28(24,25)26-18-19(21)22/h2-18H2,1H3,(H,21,22)(H,24,25)
InChIKeyDWUFDQNBNBJNIB-UHFFFAOYSA-N
XLogP5.99
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.50
LogP ≤ 55.99
H-Bond Donors ≤ 52
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(octadecanoyloxy)phosphoryl] octadecanoate
CID 50913067
[hydroxy(methoxy)phosphoryl] octadecanoate
CID 172713209
[hydroxy(phosphonooxy)phosphoryl] octadecanoate
CID 175419866
[[(Z)-hexadec-9-enoyl]oxy-hydroxyphosphoryl] (Z)-hexadec-9-enoate
CID 10057255
di(octanoyloxy)phosphoryl octanoate
CID 57032543
fluoro(icosanoyloxy)phosphinic acid
CID 175870939
trisodium;hydride;phosphono octadecanoate
CID 175375815
potassium;hydride;phosphono decanoate
CID 173362975
sodium 1-hydroxy-3-[hydroxy(octadecanoyloxy)phosphoryl]oxypropan-2-olate
CID 23712882
2-nonanoyloxyacetic acid
CID 19734907
2-undecanoyloxyacetic acid
CID 88767061
2-tetracosanoyloxyacetic acid
CID 88765616

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(octadecanoyloxy)phosphoryl]oxyacetic acid?
The IUPAC name of 2-[hydroxy(octadecanoyloxy)phosphoryl]oxyacetic acid (CID 174800195) is 2-[hydroxy(octadecanoyloxy)phosphoryl]oxyacetic acid.
What is the SMILES notation for 2-[hydroxy(octadecanoyloxy)phosphoryl]oxyacetic acid?
The canonical SMILES for 2-[hydroxy(octadecanoyloxy)phosphoryl]oxyacetic acid is CCCCCCCCCCCCCCCCCC(=O)OP(=O)(O)OCC(=O)O.
What is the InChIKey of 2-[hydroxy(octadecanoyloxy)phosphoryl]oxyacetic acid?
The InChIKey is DWUFDQNBNBJNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)27-28(24,25)26-18-19(21)22/h2-18H2,1H3,(H,21,22)(H,24,25).
What are the key properties of 2-[hydroxy(octadecanoyloxy)phosphoryl]oxyacetic acid?
2-[hydroxy(octadecanoyloxy)phosphoryl]oxyacetic acid has a molecular weight of 422.50 g/mol, XLogP of 5.99, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(octadecanoyloxy)phosphoryl]oxyacetic acid is sourced from PubChem (CID 174800195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).