tetrakis(3,4-diethylhexan-3-ol);titanium

C40H88O4Ti — CID 23347719

IUPACtetrakis(3,4-diethylhexan-3-ol);titanium
SMILESCCC(CC)C(O)(CC)CC.CCC(CC)C(O)(CC)CC.CCC(CC)C(O)(CC)CC.CCC(CC)C(O)(CC)CC.[Ti]
InChIInChI=1S/4C10H22O.Ti/c4*1-5-9(6-2)10(11,7-3)8-4;/h4*9,11H,5-8H2,1-4H3;
InChIKeyBFUYSZBFJKOXEG-UHFFFAOYSA-N
MW681.01 g/mol
LogP11.89
Rot. Bonds20

About tetrakis(3,4-diethylhexan-3-ol);titanium

tetrakis(3,4-diethylhexan-3-ol);titanium (PubChem CID 23347719) has the molecular formula C40H88O4Ti and a molecular weight of 681.01 g/mol. Its IUPAC name is tetrakis(3,4-diethylhexan-3-ol);titanium.

Molecular Properties

Compound Nametetrakis(3,4-diethylhexan-3-ol);titanium
PubChem CID23347719
Molecular FormulaC40H88O4Ti
Molecular Weight681.01 g/mol
Exact Mass680.62
IUPAC Nametetrakis(3,4-diethylhexan-3-ol);titanium
SMILESCCC(CC)C(O)(CC)CC.CCC(CC)C(O)(CC)CC.CCC(CC)C(O)(CC)CC.CCC(CC)C(O)(CC)CC.[Ti]
InChIInChI=1S/4C10H22O.Ti/c4*1-5-9(6-2)10(11,7-3)8-4;/h4*9,11H,5-8H2,1-4H3;
InChIKeyBFUYSZBFJKOXEG-UHFFFAOYSA-N
XLogP11.89
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.01
LogP ≤ 511.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tetrakis(3,4-diethylhexan-3-ol);titanium?
The IUPAC name of tetrakis(3,4-diethylhexan-3-ol);titanium (CID 23347719) is tetrakis(3,4-diethylhexan-3-ol);titanium.
What is the SMILES notation for tetrakis(3,4-diethylhexan-3-ol);titanium?
The canonical SMILES for tetrakis(3,4-diethylhexan-3-ol);titanium is CCC(CC)C(O)(CC)CC.CCC(CC)C(O)(CC)CC.CCC(CC)C(O)(CC)CC.CCC(CC)C(O)(CC)CC.[Ti].
What is the InChIKey of tetrakis(3,4-diethylhexan-3-ol);titanium?
The InChIKey is BFUYSZBFJKOXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H22O.Ti/c4*1-5-9(6-2)10(11,7-3)8-4;/h4*9,11H,5-8H2,1-4H3;.
What are the key properties of tetrakis(3,4-diethylhexan-3-ol);titanium?
tetrakis(3,4-diethylhexan-3-ol);titanium has a molecular weight of 681.01 g/mol, XLogP of 11.89, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(3,4-diethylhexan-3-ol);titanium is sourced from PubChem (CID 23347719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).