hydroxy(oxo)titanium;2-octyl-2-(1,1,2-tritritiohexyl)decane-1,1,1-triol

C24H51O5Ti — CID 87506022

IUPAChydroxy(oxo)titanium;2-octyl-2-(1,1,2-tritritiohexyl)decane-1,1,1-triol
SMILESO=[Ti]O.[3H]C(CCCC)C([3H])([3H])C(CCCCCCCC)(CCCCCCCC)C(O)(O)O
InChIInChI=1S/C24H50O3.H2O.O.Ti/c1-4-7-10-13-15-18-21-23(24(25,26)27,20-17-12-9-6-3)22-19-16-14-11-8-5-2;;;/h25-27H,4-22H2,1-3H3;1H2;;/q;;;+1/p-1/i17T,20T2;;;
InChIKeyCENIDWYMDCCADO-BDTBXQAMSA-M
MW473.56 g/mol
LogP6.40
Rot. Bonds20

About hydroxy(oxo)titanium;2-octyl-2-(1,1,2-tritritiohexyl)decane-1,1,1-triol

hydroxy(oxo)titanium;2-octyl-2-(1,1,2-tritritiohexyl)decane-1,1,1-triol (PubChem CID 87506022) has the molecular formula C24H51O5Ti and a molecular weight of 473.56 g/mol. Its IUPAC name is hydroxy(oxo)titanium;2-octyl-2-(1,1,2-tritritiohexyl)decane-1,1,1-triol.

Molecular Properties

Compound Namehydroxy(oxo)titanium;2-octyl-2-(1,1,2-tritritiohexyl)decane-1,1,1-triol
PubChem CID87506022
Molecular FormulaC24H51O5Ti
Molecular Weight473.56 g/mol
Exact Mass473.35
IUPAC Namehydroxy(oxo)titanium;2-octyl-2-(1,1,2-tritritiohexyl)decane-1,1,1-triol
SMILESO=[Ti]O.[3H]C(CCCC)C([3H])([3H])C(CCCCCCCC)(CCCCCCCC)C(O)(O)O
InChIInChI=1S/C24H50O3.H2O.O.Ti/c1-4-7-10-13-15-18-21-23(24(25,26)27,20-17-12-9-6-3)22-19-16-14-11-8-5-2;;;/h25-27H,4-22H2,1-3H3;1H2;;/q;;;+1/p-1/i17T,20T2;;;
InChIKeyCENIDWYMDCCADO-BDTBXQAMSA-M
XLogP6.40
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.56
LogP ≤ 56.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-dibutylheptane-1,1,1-triol
CID 19424783
hydroxy(oxo)titanium;3-methylheptan-3-ol
CID 87558303
hydroxy(oxo)titanium;octadecan-1-ol
CID 87137055
9-amino-10-hexyl-10-octyloctadecan-9-ol
CID 141310311
decane-1,1,1,2,2,3,3,4,4-nonol
CID 141107070
dodecane-1,1,1-triol
CID 22412604
triacontane-1,1,1-triol
CID 87376487
7-hexylhexadecan-7-ol
CID 141253911
tritriacontane-15,15,16,16-tetrol
CID 19863089
docosane-10,10-diol
CID 20528880
9-octyloctadecan-9-ol
CID 150674168
7-pentylpentadecan-7-ol
CID 12913436

Frequently Asked Questions

What is the IUPAC name of hydroxy(oxo)titanium;2-octyl-2-(1,1,2-tritritiohexyl)decane-1,1,1-triol?
The IUPAC name of hydroxy(oxo)titanium;2-octyl-2-(1,1,2-tritritiohexyl)decane-1,1,1-triol (CID 87506022) is hydroxy(oxo)titanium;2-octyl-2-(1,1,2-tritritiohexyl)decane-1,1,1-triol.
What is the SMILES notation for hydroxy(oxo)titanium;2-octyl-2-(1,1,2-tritritiohexyl)decane-1,1,1-triol?
The canonical SMILES for hydroxy(oxo)titanium;2-octyl-2-(1,1,2-tritritiohexyl)decane-1,1,1-triol is O=[Ti]O.[3H]C(CCCC)C([3H])([3H])C(CCCCCCCC)(CCCCCCCC)C(O)(O)O.
What is the InChIKey of hydroxy(oxo)titanium;2-octyl-2-(1,1,2-tritritiohexyl)decane-1,1,1-triol?
The InChIKey is CENIDWYMDCCADO-BDTBXQAMSA-M. The full InChI is InChI=1S/C24H50O3.H2O.O.Ti/c1-4-7-10-13-15-18-21-23(24(25,26)27,20-17-12-9-6-3)22-19-16-14-11-8-5-2;;;/h25-27H,4-22H2,1-3H3;1H2;;/q;;;+1/p-1/i17T,20T2;;;.
What are the key properties of hydroxy(oxo)titanium;2-octyl-2-(1,1,2-tritritiohexyl)decane-1,1,1-triol?
hydroxy(oxo)titanium;2-octyl-2-(1,1,2-tritritiohexyl)decane-1,1,1-triol has a molecular weight of 473.56 g/mol, XLogP of 6.40, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy(oxo)titanium;2-octyl-2-(1,1,2-tritritiohexyl)decane-1,1,1-triol is sourced from PubChem (CID 87506022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).