[hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;oxaldehydic acid

C18H38O10P2 — CID 87439960

IUPAC[hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;oxaldehydic acid
SMILESCCCCCCCCOP(=O)(O)OP(=O)(O)OCCCCCCCC.O=CC(=O)O
InChIInChI=1S/C16H36O7P2.C2H2O3/c1-3-5-7-9-11-13-15-21-24(17,18)23-25(19,20)22-16-14-12-10-8-6-4-2;3-1-2(4)5/h3-16H2,1-2H3,(H,17,18)(H,19,20);1H,(H,4,5)
InChIKeyYLKREMYYSNWGOI-UHFFFAOYSA-N
MW476.44 g/mol
LogP5.23
Rot. Bonds19

About [hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;oxaldehydic acid

[hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;oxaldehydic acid (PubChem CID 87439960) has the molecular formula C18H38O10P2 and a molecular weight of 476.44 g/mol. Its IUPAC name is [hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;oxaldehydic acid.

Molecular Properties

Compound Name[hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;oxaldehydic acid
PubChem CID87439960
Molecular FormulaC18H38O10P2
Molecular Weight476.44 g/mol
Exact Mass476.19
IUPAC Name[hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;oxaldehydic acid
SMILESCCCCCCCCOP(=O)(O)OP(=O)(O)OCCCCCCCC.O=CC(=O)O
InChIInChI=1S/C16H36O7P2.C2H2O3/c1-3-5-7-9-11-13-15-21-24(17,18)23-25(19,20)22-16-14-12-10-8-6-4-2;3-1-2(4)5/h3-16H2,1-2H3,(H,17,18)(H,19,20);1H,(H,4,5)
InChIKeyYLKREMYYSNWGOI-UHFFFAOYSA-N
XLogP5.23
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.44
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;dioctyl hydrogen phosphate
CID 175176967
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
[hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;bis(octan-1-ol);oxotitanium
CID 87708864
decyl propyl hydrogen phosphate
CID 87587050
didodecyl hydrogen phosphate;nickel
CID 87136164
butyl heptyl hydrogen phosphate
CID 86151412
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
dioctyl hydrogen phosphate;zinc
CID 20743274
disodium;didodecyl hydrogen phosphate;hydride
CID 173063019
methyl octyl hydrogen phosphate
CID 13032455

Frequently Asked Questions

What is the IUPAC name of [hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;oxaldehydic acid?
The IUPAC name of [hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;oxaldehydic acid (CID 87439960) is [hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;oxaldehydic acid.
What is the SMILES notation for [hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;oxaldehydic acid?
The canonical SMILES for [hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;oxaldehydic acid is CCCCCCCCOP(=O)(O)OP(=O)(O)OCCCCCCCC.O=CC(=O)O.
What is the InChIKey of [hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;oxaldehydic acid?
The InChIKey is YLKREMYYSNWGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36O7P2.C2H2O3/c1-3-5-7-9-11-13-15-21-24(17,18)23-25(19,20)22-16-14-12-10-8-6-4-2;3-1-2(4)5/h3-16H2,1-2H3,(H,17,18)(H,19,20);1H,(H,4,5).
What are the key properties of [hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;oxaldehydic acid?
[hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;oxaldehydic acid has a molecular weight of 476.44 g/mol, XLogP of 5.23, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;oxaldehydic acid is sourced from PubChem (CID 87439960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).