[hydroxy(phosphonooxy)phosphoryl] octadecanoate

C18H38O8P2 — CID 175419866

IUPAC[hydroxy(phosphonooxy)phosphoryl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C18H38O8P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)25-28(23,24)26-27(20,21)22/h2-17H2,1H3,(H,23,24)(H2,20,21,22)
InChIKeyFRQPJMJAVUGQHL-UHFFFAOYSA-N
MW444.44 g/mol
LogP6.00
Rot. Bonds19

About [hydroxy(phosphonooxy)phosphoryl] octadecanoate

[hydroxy(phosphonooxy)phosphoryl] octadecanoate (PubChem CID 175419866) has the molecular formula C18H38O8P2 and a molecular weight of 444.44 g/mol. Its IUPAC name is [hydroxy(phosphonooxy)phosphoryl] octadecanoate.

Molecular Properties

Compound Name[hydroxy(phosphonooxy)phosphoryl] octadecanoate
PubChem CID175419866
Molecular FormulaC18H38O8P2
Molecular Weight444.44 g/mol
Exact Mass444.20
IUPAC Name[hydroxy(phosphonooxy)phosphoryl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C18H38O8P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)25-28(23,24)26-27(20,21)22/h2-17H2,1H3,(H,23,24)(H2,20,21,22)
InChIKeyFRQPJMJAVUGQHL-UHFFFAOYSA-N
XLogP6.00
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.44
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [hydroxy(phosphonooxy)phosphoryl] octadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[hydroxy(octadecanoyloxy)phosphoryl] octadecanoate
CID 50913067
[hydroxy(methoxy)phosphoryl] octadecanoate
CID 172713209
trisodium;hydride;phosphono octadecanoate
CID 175375815
potassium;hydride;phosphono decanoate
CID 173362975
ethene;phosphono octadecanoate;hydrate
CID 175287151
[[(Z)-hexadec-9-enoyl]oxy-hydroxyphosphoryl] (Z)-hexadec-9-enoate
CID 10057255
2-[hydroxy(octadecanoyloxy)phosphoryl]oxyacetic acid
CID 174800195
di(octanoyloxy)phosphoryl octanoate
CID 57032543
fluoro(icosanoyloxy)phosphinic acid
CID 175870939
phosphono docos-13-enoate
CID 173153244
decane;phosphono dihydrogen phosphate
CID 157375636
neodymium;phosphono (Z)-octadec-9-enoate
CID 175084367

Frequently Asked Questions

What is the IUPAC name of [hydroxy(phosphonooxy)phosphoryl] octadecanoate?
The IUPAC name of [hydroxy(phosphonooxy)phosphoryl] octadecanoate (CID 175419866) is [hydroxy(phosphonooxy)phosphoryl] octadecanoate.
What is the SMILES notation for [hydroxy(phosphonooxy)phosphoryl] octadecanoate?
The canonical SMILES for [hydroxy(phosphonooxy)phosphoryl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [hydroxy(phosphonooxy)phosphoryl] octadecanoate?
The InChIKey is FRQPJMJAVUGQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O8P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)25-28(23,24)26-27(20,21)22/h2-17H2,1H3,(H,23,24)(H2,20,21,22).
What are the key properties of [hydroxy(phosphonooxy)phosphoryl] octadecanoate?
[hydroxy(phosphonooxy)phosphoryl] octadecanoate has a molecular weight of 444.44 g/mol, XLogP of 6.00, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(phosphonooxy)phosphoryl] octadecanoate is sourced from PubChem (CID 175419866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).