bis(dodecan-1-ol);oxotitanium

C24H52O3Ti — CID 88616960

IUPACbis(dodecan-1-ol);oxotitanium
SMILESCCCCCCCCCCCCO.CCCCCCCCCCCCO.O=[Ti]
InChIInChI=1S/2C12H26O.O.Ti/c2*1-2-3-4-5-6-7-8-9-10-11-12-13;;/h2*13H,2-12H2,1H3;;
InChIKeySMDQQNXTHKUIJV-UHFFFAOYSA-N
MW436.54 g/mol
LogP7.68
Rot. Bonds20

About bis(dodecan-1-ol);oxotitanium

bis(dodecan-1-ol);oxotitanium (PubChem CID 88616960) has the molecular formula C24H52O3Ti and a molecular weight of 436.54 g/mol. Its IUPAC name is bis(dodecan-1-ol);oxotitanium.

Molecular Properties

Compound Namebis(dodecan-1-ol);oxotitanium
PubChem CID88616960
Molecular FormulaC24H52O3Ti
Molecular Weight436.54 g/mol
Exact Mass436.34
IUPAC Namebis(dodecan-1-ol);oxotitanium
SMILESCCCCCCCCCCCCO.CCCCCCCCCCCCO.O=[Ti]
InChIInChI=1S/2C12H26O.O.Ti/c2*1-2-3-4-5-6-7-8-9-10-11-12-13;;/h2*13H,2-12H2,1H3;;
InChIKeySMDQQNXTHKUIJV-UHFFFAOYSA-N
XLogP7.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.54
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

decane;decan-1-ol
CID 22418527
dohexacontan-1-ol
CID 22501426
dodecan-1-ol;tetradecan-1-ol
CID 21281432
decane-1,10-diol;heptan-1-ol;nonan-1-ol;pentan-1-ol;tridecan-1-ol
CID 159582596
nonadecakis(heptane);nonan-1-ol
CID 173279398
heptan-1-ol;nonan-1-ol
CID 160785033
heptatriacontan-1-ol
CID 537071
undecan-1-ol
CID 122455065
hexan-1-ol;nonan-1-ol
CID 159104620
nonan-1-ol;tetradecan-1-ol
CID 174944242
hexan-1-ol;nonane
CID 175106830
octan-1-ol;pentane-1,5-diol
CID 174867151

Frequently Asked Questions

What is the IUPAC name of bis(dodecan-1-ol);oxotitanium?
The IUPAC name of bis(dodecan-1-ol);oxotitanium (CID 88616960) is bis(dodecan-1-ol);oxotitanium.
What is the SMILES notation for bis(dodecan-1-ol);oxotitanium?
The canonical SMILES for bis(dodecan-1-ol);oxotitanium is CCCCCCCCCCCCO.CCCCCCCCCCCCO.O=[Ti].
What is the InChIKey of bis(dodecan-1-ol);oxotitanium?
The InChIKey is SMDQQNXTHKUIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H26O.O.Ti/c2*1-2-3-4-5-6-7-8-9-10-11-12-13;;/h2*13H,2-12H2,1H3;;.
What are the key properties of bis(dodecan-1-ol);oxotitanium?
bis(dodecan-1-ol);oxotitanium has a molecular weight of 436.54 g/mol, XLogP of 7.68, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dodecan-1-ol);oxotitanium is sourced from PubChem (CID 88616960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).