2-butyl-2-ethylpropane-1,3-diol;bis(octan-1-ol);titanium

C25H56O4Ti — CID 18718422

IUPAC2-butyl-2-ethylpropane-1,3-diol;bis(octan-1-ol);titanium
SMILESCCCCC(CC)(CO)CO.CCCCCCCCO.CCCCCCCCO.[Ti]
InChIInChI=1S/C9H20O2.2C8H18O.Ti/c1-3-5-6-9(4-2,7-10)8-11;2*1-2-3-4-5-6-7-8-9;/h10-11H,3-8H2,1-2H3;2*9H,2-8H2,1H3;
InChIKeyFJQYPIVBKJPZNS-UHFFFAOYSA-N
MW468.59 g/mol
LogP6.23
Rot. Bonds18

About 2-butyl-2-ethylpropane-1,3-diol;bis(octan-1-ol);titanium

2-butyl-2-ethylpropane-1,3-diol;bis(octan-1-ol);titanium (PubChem CID 18718422) has the molecular formula C25H56O4Ti and a molecular weight of 468.59 g/mol. Its IUPAC name is 2-butyl-2-ethylpropane-1,3-diol;bis(octan-1-ol);titanium.

Molecular Properties

Compound Name2-butyl-2-ethylpropane-1,3-diol;bis(octan-1-ol);titanium
PubChem CID18718422
Molecular FormulaC25H56O4Ti
Molecular Weight468.59 g/mol
Exact Mass468.37
IUPAC Name2-butyl-2-ethylpropane-1,3-diol;bis(octan-1-ol);titanium
SMILESCCCCC(CC)(CO)CO.CCCCCCCCO.CCCCCCCCO.[Ti]
InChIInChI=1S/C9H20O2.2C8H18O.Ti/c1-3-5-6-9(4-2,7-10)8-11;2*1-2-3-4-5-6-7-8-9;/h10-11H,3-8H2,1-2H3;2*9H,2-8H2,1H3;
InChIKeyFJQYPIVBKJPZNS-UHFFFAOYSA-N
XLogP6.23
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;hydrate
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4,4-dibutyldodecan-1-ol
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3-butyl-3-ethyloctane-1,8-diol
CID 151923682
2-butyl-2-propylheptane-1,7-diol
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4,4-dibutyloctan-1-ol
CID 58892760
2,2-dioctyldecan-1-ol
CID 87374856
2,2-di(undecyl)tridecan-1-ol
CID 176610401
2,2-dipropylhexan-1-ol;2-ethyl-2-propylhexan-1-ol
CID 23057811
2,6-didodecyl-2,6-bis(hydroxymethyl)heptane-1,7-diol
CID 142452979
7-butyl-7-ethyltetradecane
CID 174665936

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-ethylpropane-1,3-diol;bis(octan-1-ol);titanium?
The IUPAC name of 2-butyl-2-ethylpropane-1,3-diol;bis(octan-1-ol);titanium (CID 18718422) is 2-butyl-2-ethylpropane-1,3-diol;bis(octan-1-ol);titanium.
What is the SMILES notation for 2-butyl-2-ethylpropane-1,3-diol;bis(octan-1-ol);titanium?
The canonical SMILES for 2-butyl-2-ethylpropane-1,3-diol;bis(octan-1-ol);titanium is CCCCC(CC)(CO)CO.CCCCCCCCO.CCCCCCCCO.[Ti].
What is the InChIKey of 2-butyl-2-ethylpropane-1,3-diol;bis(octan-1-ol);titanium?
The InChIKey is FJQYPIVBKJPZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2.2C8H18O.Ti/c1-3-5-6-9(4-2,7-10)8-11;2*1-2-3-4-5-6-7-8-9;/h10-11H,3-8H2,1-2H3;2*9H,2-8H2,1H3;.
What are the key properties of 2-butyl-2-ethylpropane-1,3-diol;bis(octan-1-ol);titanium?
2-butyl-2-ethylpropane-1,3-diol;bis(octan-1-ol);titanium has a molecular weight of 468.59 g/mol, XLogP of 6.23, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-ethylpropane-1,3-diol;bis(octan-1-ol);titanium is sourced from PubChem (CID 18718422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).