dioctyl hydrogen phosphate;tetrakis(propan-2-olate);titanium(4+)

C28H63O8PTi — CID 174357558

IUPACdioctyl hydrogen phosphate;tetrakis(propan-2-olate);titanium(4+)
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CCCCCCCCOP(=O)(O)OCCCCCCCC.[Ti+4]
InChIInChI=1S/C16H35O4P.4C3H7O.Ti/c1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;4*1-3(2)4;/h3-16H2,1-2H3,(H,17,18);4*3H,1-2H3;/q;4*-1;+4
InChIKeySKZGWGLVYXRXHY-UHFFFAOYSA-N
MW606.65 g/mol
LogP4.86
Rot. Bonds16

About dioctyl hydrogen phosphate;tetrakis(propan-2-olate);titanium(4+)

dioctyl hydrogen phosphate;tetrakis(propan-2-olate);titanium(4+) (PubChem CID 174357558) has the molecular formula C28H63O8PTi and a molecular weight of 606.65 g/mol. Its IUPAC name is dioctyl hydrogen phosphate;tetrakis(propan-2-olate);titanium(4+).

Molecular Properties

Compound Namedioctyl hydrogen phosphate;tetrakis(propan-2-olate);titanium(4+)
PubChem CID174357558
Molecular FormulaC28H63O8PTi
Molecular Weight606.65 g/mol
Exact Mass606.37
IUPAC Namedioctyl hydrogen phosphate;tetrakis(propan-2-olate);titanium(4+)
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CCCCCCCCOP(=O)(O)OCCCCCCCC.[Ti+4]
InChIInChI=1S/C16H35O4P.4C3H7O.Ti/c1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;4*1-3(2)4;/h3-16H2,1-2H3,(H,17,18);4*3H,1-2H3;/q;4*-1;+4
InChIKeySKZGWGLVYXRXHY-UHFFFAOYSA-N
XLogP4.86
TPSA148.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.65
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dioctyl hydrogen phosphate;tetrakis(propan-2-olate);titanium(4+) 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

decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
didodecyl hydrogen phosphate;nickel
CID 87136164
decyl propyl hydrogen phosphate
CID 87587050
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
6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate
CID 153443822
1-[bis(1-hydroxyethyl)amino]ethanol;dioctyl hydrogen phosphate
CID 173390695
acetic acid;dioctyl hydrogen phosphate
CID 175176967

Frequently Asked Questions

What is the IUPAC name of dioctyl hydrogen phosphate;tetrakis(propan-2-olate);titanium(4+)?
The IUPAC name of dioctyl hydrogen phosphate;tetrakis(propan-2-olate);titanium(4+) (CID 174357558) is dioctyl hydrogen phosphate;tetrakis(propan-2-olate);titanium(4+).
What is the SMILES notation for dioctyl hydrogen phosphate;tetrakis(propan-2-olate);titanium(4+)?
The canonical SMILES for dioctyl hydrogen phosphate;tetrakis(propan-2-olate);titanium(4+) is CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CCCCCCCCOP(=O)(O)OCCCCCCCC.[Ti+4].
What is the InChIKey of dioctyl hydrogen phosphate;tetrakis(propan-2-olate);titanium(4+)?
The InChIKey is SKZGWGLVYXRXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O4P.4C3H7O.Ti/c1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;4*1-3(2)4;/h3-16H2,1-2H3,(H,17,18);4*3H,1-2H3;/q;4*-1;+4.
What are the key properties of dioctyl hydrogen phosphate;tetrakis(propan-2-olate);titanium(4+)?
dioctyl hydrogen phosphate;tetrakis(propan-2-olate);titanium(4+) has a molecular weight of 606.65 g/mol, XLogP of 4.86, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl hydrogen phosphate;tetrakis(propan-2-olate);titanium(4+) is sourced from PubChem (CID 174357558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).