dioxotitanium;octadecane

C18H38O2Ti — CID 174721553

IUPACdioxotitanium;octadecane
SMILESCCCCCCCCCCCCCCCCCC.O=[Ti]=O
InChIInChI=1S/C18H38.2O.Ti/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;;;/h3-18H2,1-2H3;;;
InChIKeyAPWUTRRZBBCHHU-UHFFFAOYSA-N
MW334.37 g/mol
LogP7.03
Rot. Bonds15

About dioxotitanium;octadecane

dioxotitanium;octadecane (PubChem CID 174721553) has the molecular formula C18H38O2Ti and a molecular weight of 334.37 g/mol. Its IUPAC name is dioxotitanium;octadecane.

Molecular Properties

Compound Namedioxotitanium;octadecane
PubChem CID174721553
Molecular FormulaC18H38O2Ti
Molecular Weight334.37 g/mol
Exact Mass334.24
IUPAC Namedioxotitanium;octadecane
SMILESCCCCCCCCCCCCCCCCCC.O=[Ti]=O
InChIInChI=1S/C18H38.2O.Ti/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;;;/h3-18H2,1-2H3;;;
InChIKeyAPWUTRRZBBCHHU-UHFFFAOYSA-N
XLogP7.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.37
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dioxotitanium;pentane
CID 174250480
dioxotitanium;octadecan-1-ol
CID 174509043
henoctacontane
CID 22086342
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
CID 161246447
CID 161246447
triacontane
CID 12535
dictane
CID 19848341
dohexacontane
CID 522644

Frequently Asked Questions

What is the IUPAC name of dioxotitanium;octadecane?
The IUPAC name of dioxotitanium;octadecane (CID 174721553) is dioxotitanium;octadecane.
What is the SMILES notation for dioxotitanium;octadecane?
The canonical SMILES for dioxotitanium;octadecane is CCCCCCCCCCCCCCCCCC.O=[Ti]=O.
What is the InChIKey of dioxotitanium;octadecane?
The InChIKey is APWUTRRZBBCHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38.2O.Ti/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;;;/h3-18H2,1-2H3;;;.
What are the key properties of dioxotitanium;octadecane?
dioxotitanium;octadecane has a molecular weight of 334.37 g/mol, XLogP of 7.03, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dioxotitanium;octadecane is sourced from PubChem (CID 174721553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).