tetrakis(hexane);oxotitanium

C24H52OTi-4 — CID 175010509

IUPACtetrakis(hexane);oxotitanium
SMILESO=[Ti].[CH2-]CCCCC.[CH2-]CCCCC.[CH2-]CCCCC.[CH2-]CCCCC
InChIInChI=1S/4C6H13.O.Ti/c4*1-3-5-6-4-2;;/h4*1,3-6H2,2H3;;/q4*-1;;
InChIKeySCPAWSFDQYZNGG-UHFFFAOYSA-N
MW404.55 g/mol
LogP9.48
Rot. Bonds12

About tetrakis(hexane);oxotitanium

tetrakis(hexane);oxotitanium (PubChem CID 175010509) has the molecular formula C24H52OTi-4 and a molecular weight of 404.55 g/mol. Its IUPAC name is tetrakis(hexane);oxotitanium.

Molecular Properties

Compound Nametetrakis(hexane);oxotitanium
PubChem CID175010509
Molecular FormulaC24H52OTi-4
Molecular Weight404.55 g/mol
Exact Mass404.35
IUPAC Nametetrakis(hexane);oxotitanium
SMILESO=[Ti].[CH2-]CCCCC.[CH2-]CCCCC.[CH2-]CCCCC.[CH2-]CCCCC
InChIInChI=1S/4C6H13.O.Ti/c4*1-3-5-6-4-2;;/h4*1,3-6H2,2H3;;/q4*-1;;
InChIKeySCPAWSFDQYZNGG-UHFFFAOYSA-N
XLogP9.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis(nonane);tris(oxygen(2-));bis(titanium(4+))
CID 161222745
heptadecane
CID 156905849
bis(hexane);hexane;propane;yttrium
CID 160746631
cerium;dodecane
CID 154114371
CID 161383959
CID 161383959
dodecane;zirconium
CID 148549415
zinc heptane
CID 4204916
bis(octane);zinc
CID 175041964
magnesium;hexane;pentane
CID 19799394
dilithium;carbanide;hexane
CID 174334686
tris(heptane);vanadium
CID 59340167
lithium tridecane
CID 11321439

Frequently Asked Questions

What is the IUPAC name of tetrakis(hexane);oxotitanium?
The IUPAC name of tetrakis(hexane);oxotitanium (CID 175010509) is tetrakis(hexane);oxotitanium.
What is the SMILES notation for tetrakis(hexane);oxotitanium?
The canonical SMILES for tetrakis(hexane);oxotitanium is O=[Ti].[CH2-]CCCCC.[CH2-]CCCCC.[CH2-]CCCCC.[CH2-]CCCCC.
What is the InChIKey of tetrakis(hexane);oxotitanium?
The InChIKey is SCPAWSFDQYZNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/4C6H13.O.Ti/c4*1-3-5-6-4-2;;/h4*1,3-6H2,2H3;;/q4*-1;;.
What are the key properties of tetrakis(hexane);oxotitanium?
tetrakis(hexane);oxotitanium has a molecular weight of 404.55 g/mol, XLogP of 9.48, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(hexane);oxotitanium is sourced from PubChem (CID 175010509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).