bis(octane);octane-1,1-diol;titanium(3+)

C24H51O2Ti — CID 87212095

IUPACbis(octane);octane-1,1-diol;titanium(3+)
SMILES[CH2-]CCCCCCC.[CH2-]CCCCCCC.[CH2-]CCCCCCC(O)O.[Ti+3]
InChIInChI=1S/C8H17O2.2C8H17.Ti/c1-2-3-4-5-6-7-8(9)10;2*1-3-5-7-8-6-4-2;/h8-10H,1-7H2;2*1,3-8H2,2H3;/q3*-1;+3
InChIKeyMOSMFBUUVFUESJ-UHFFFAOYSA-N
MW419.54 g/mol
LogP7.83
Rot. Bonds16

About bis(octane);octane-1,1-diol;titanium(3+)

bis(octane);octane-1,1-diol;titanium(3+) (PubChem CID 87212095) has the molecular formula C24H51O2Ti and a molecular weight of 419.54 g/mol. Its IUPAC name is bis(octane);octane-1,1-diol;titanium(3+).

Molecular Properties

Compound Namebis(octane);octane-1,1-diol;titanium(3+)
PubChem CID87212095
Molecular FormulaC24H51O2Ti
Molecular Weight419.54 g/mol
Exact Mass419.34
IUPAC Namebis(octane);octane-1,1-diol;titanium(3+)
SMILES[CH2-]CCCCCCC.[CH2-]CCCCCCC.[CH2-]CCCCCCC(O)O.[Ti+3]
InChIInChI=1S/C8H17O2.2C8H17.Ti/c1-2-3-4-5-6-7-8(9)10;2*1-3-5-7-8-6-4-2;/h8-10H,1-7H2;2*1,3-8H2,2H3;/q3*-1;+3
InChIKeyMOSMFBUUVFUESJ-UHFFFAOYSA-N
XLogP7.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

decane;dodecane-1,1-diol
CID 162011285
tetradecane-1,1-diol;tridecane-1,1-diol
CID 87487679
heptane-1,1-diol;hexane-1,1-diol
CID 161393558
nonacosane-1,1-diol
CID 23066924
dodecane-1,1-diol;dihydrochloride
CID 87128887
CID 172691644
CID 172691644
tris(heptane);vanadium
CID 59340167
methoxymethane;tridecane-1,1-diol
CID 18004105
dodecane;propan-2-ol;titanium
CID 88687204
methanol;octadecane;titanium
CID 87743640
cerium;dodecane
CID 154114371
zinc heptane
CID 4204916

Frequently Asked Questions

What is the IUPAC name of bis(octane);octane-1,1-diol;titanium(3+)?
The IUPAC name of bis(octane);octane-1,1-diol;titanium(3+) (CID 87212095) is bis(octane);octane-1,1-diol;titanium(3+).
What is the SMILES notation for bis(octane);octane-1,1-diol;titanium(3+)?
The canonical SMILES for bis(octane);octane-1,1-diol;titanium(3+) is [CH2-]CCCCCCC.[CH2-]CCCCCCC.[CH2-]CCCCCCC(O)O.[Ti+3].
What is the InChIKey of bis(octane);octane-1,1-diol;titanium(3+)?
The InChIKey is MOSMFBUUVFUESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O2.2C8H17.Ti/c1-2-3-4-5-6-7-8(9)10;2*1-3-5-7-8-6-4-2;/h8-10H,1-7H2;2*1,3-8H2,2H3;/q3*-1;+3.
What are the key properties of bis(octane);octane-1,1-diol;titanium(3+)?
bis(octane);octane-1,1-diol;titanium(3+) has a molecular weight of 419.54 g/mol, XLogP of 7.83, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(octane);octane-1,1-diol;titanium(3+) is sourced from PubChem (CID 87212095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).