bis(dioctyl phosphate);oxotitanium(2+)

C32H68O9P2Ti — CID 139722402

IUPACbis(dioctyl phosphate);oxotitanium(2+)
SMILESCCCCCCCCOP(=O)([O-])OCCCCCCCC.CCCCCCCCOP(=O)([O-])OCCCCCCCC.O=[Ti+2]
InChIInChI=1S/2C16H35O4P.O.Ti/c2*1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;;/h2*3-16H2,1-2H3,(H,17,18);;/q;;;+2/p-2
InChIKeyZRVVRJWPVQHLJY-UHFFFAOYSA-L
MW706.70 g/mol
LogP10.30
Rot. Bonds32

About bis(dioctyl phosphate);oxotitanium(2+)

bis(dioctyl phosphate);oxotitanium(2+) (PubChem CID 139722402) has the molecular formula C32H68O9P2Ti and a molecular weight of 706.70 g/mol. Its IUPAC name is bis(dioctyl phosphate);oxotitanium(2+).

Molecular Properties

Compound Namebis(dioctyl phosphate);oxotitanium(2+)
PubChem CID139722402
Molecular FormulaC32H68O9P2Ti
Molecular Weight706.70 g/mol
Exact Mass706.38
IUPAC Namebis(dioctyl phosphate);oxotitanium(2+)
SMILESCCCCCCCCOP(=O)([O-])OCCCCCCCC.CCCCCCCCOP(=O)([O-])OCCCCCCCC.O=[Ti+2]
InChIInChI=1S/2C16H35O4P.O.Ti/c2*1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;;/h2*3-16H2,1-2H3,(H,17,18);;/q;;;+2/p-2
InChIKeyZRVVRJWPVQHLJY-UHFFFAOYSA-L
XLogP10.30
TPSA134.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.70
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

diicosyl phosphate
CID 21219883
zinc bis(dinonyl phosphate)
CID 87237924
disodium bis(dioctadecyl phosphate)
CID 172826116
chromium(2+);dihexyl phosphate
CID 18626712
beryllium bis(dihexadecyl phosphate)
CID 102241208
2-[decoxy(oxido)phosphoryl]oxyethyl decyl phosphate
CID 102130313
azanium didecyl phosphate
CID 157179907
potassium dodecyl octyl phosphate
CID 175269895
calcium bis(dihexyl phosphate)
CID 159957382
sodium butyl decyl phosphate
CID 174997110
dipentyl phosphate;nickel(2+)
CID 22743882
ethyl hexyl phosphate
CID 22057005

Frequently Asked Questions

What is the IUPAC name of bis(dioctyl phosphate);oxotitanium(2+)?
The IUPAC name of bis(dioctyl phosphate);oxotitanium(2+) (CID 139722402) is bis(dioctyl phosphate);oxotitanium(2+).
What is the SMILES notation for bis(dioctyl phosphate);oxotitanium(2+)?
The canonical SMILES for bis(dioctyl phosphate);oxotitanium(2+) is CCCCCCCCOP(=O)([O-])OCCCCCCCC.CCCCCCCCOP(=O)([O-])OCCCCCCCC.O=[Ti+2].
What is the InChIKey of bis(dioctyl phosphate);oxotitanium(2+)?
The InChIKey is ZRVVRJWPVQHLJY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H35O4P.O.Ti/c2*1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;;/h2*3-16H2,1-2H3,(H,17,18);;/q;;;+2/p-2.
What are the key properties of bis(dioctyl phosphate);oxotitanium(2+)?
bis(dioctyl phosphate);oxotitanium(2+) has a molecular weight of 706.70 g/mol, XLogP of 10.30, 32 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dioctyl phosphate);oxotitanium(2+) is sourced from PubChem (CID 139722402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).