[hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;bis(octan-1-ol);oxotitanium

C32H72O10P2Ti — CID 87708864

IUPAC[hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;bis(octan-1-ol);oxotitanium
SMILESCCCCCCCCO.CCCCCCCCO.CCCCCCCCOP(=O)(O)OP(=O)(O)OCCCCCCCC.O=[Ti]
InChIInChI=1S/C16H36O7P2.2C8H18O.O.Ti/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;2*1-2-3-4-5-6-7-8-9;;/h3-16H2,1-2H3,(H,17,18)(H,19,20);2*9H,2-8H2,1H3;;
InChIKeyWMGMWMAAWBDLHO-UHFFFAOYSA-N
MW726.73 g/mol
LogP10.52
Rot. Bonds30

About [hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;bis(octan-1-ol);oxotitanium

[hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;bis(octan-1-ol);oxotitanium (PubChem CID 87708864) has the molecular formula C32H72O10P2Ti and a molecular weight of 726.73 g/mol. Its IUPAC name is [hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;bis(octan-1-ol);oxotitanium.

Molecular Properties

Compound Name[hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;bis(octan-1-ol);oxotitanium
PubChem CID87708864
Molecular FormulaC32H72O10P2Ti
Molecular Weight726.73 g/mol
Exact Mass726.41
IUPAC Name[hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;bis(octan-1-ol);oxotitanium
SMILESCCCCCCCCO.CCCCCCCCO.CCCCCCCCOP(=O)(O)OP(=O)(O)OCCCCCCCC.O=[Ti]
InChIInChI=1S/C16H36O7P2.2C8H18O.O.Ti/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;2*1-2-3-4-5-6-7-8-9;;/h3-16H2,1-2H3,(H,17,18)(H,19,20);2*9H,2-8H2,1H3;;
InChIKeyWMGMWMAAWBDLHO-UHFFFAOYSA-N
XLogP10.52
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.73
LogP ≤ 510.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

ethane-1,2-diol;octyl phosphono hydrogen phosphate;oxotitanium
CID 87947601
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
azane;hexadecyl 2-hydroxyethyl hydrogen phosphate
CID 173341052
dioctyl hydrogen phosphate;zinc
CID 20743274
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
[hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;oxaldehydic acid
CID 87439960
disodium;didodecyl hydrogen phosphate;hydride
CID 173063019

Frequently Asked Questions

What is the IUPAC name of [hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;bis(octan-1-ol);oxotitanium?
The IUPAC name of [hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;bis(octan-1-ol);oxotitanium (CID 87708864) is [hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;bis(octan-1-ol);oxotitanium.
What is the SMILES notation for [hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;bis(octan-1-ol);oxotitanium?
The canonical SMILES for [hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;bis(octan-1-ol);oxotitanium is CCCCCCCCO.CCCCCCCCO.CCCCCCCCOP(=O)(O)OP(=O)(O)OCCCCCCCC.O=[Ti].
What is the InChIKey of [hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;bis(octan-1-ol);oxotitanium?
The InChIKey is WMGMWMAAWBDLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36O7P2.2C8H18O.O.Ti/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;2*1-2-3-4-5-6-7-8-9;;/h3-16H2,1-2H3,(H,17,18)(H,19,20);2*9H,2-8H2,1H3;;.
What are the key properties of [hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;bis(octan-1-ol);oxotitanium?
[hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;bis(octan-1-ol);oxotitanium has a molecular weight of 726.73 g/mol, XLogP of 10.52, 30 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy(octoxy)phosphoryl] octyl hydrogen phosphate;bis(octan-1-ol);oxotitanium is sourced from PubChem (CID 87708864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).