tris(dodecanoic acid);ethanol;titanium

C38H78O7Ti — CID 160852752

IUPACtris(dodecanoic acid);ethanol;titanium
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCO.[Ti]
InChIInChI=1S/3C12H24O2.C2H6O.Ti/c3*1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-2-3;/h3*2-11H2,1H3,(H,13,14);3H,2H2,1H3;
InChIKeyNMLMRYCVDYEOEM-UHFFFAOYSA-N
MW694.90 g/mol
LogP11.97
Rot. Bonds30

About tris(dodecanoic acid);ethanol;titanium

tris(dodecanoic acid);ethanol;titanium (PubChem CID 160852752) has the molecular formula C38H78O7Ti and a molecular weight of 694.90 g/mol. Its IUPAC name is tris(dodecanoic acid);ethanol;titanium.

Molecular Properties

Compound Nametris(dodecanoic acid);ethanol;titanium
PubChem CID160852752
Molecular FormulaC38H78O7Ti
Molecular Weight694.90 g/mol
Exact Mass694.52
IUPAC Nametris(dodecanoic acid);ethanol;titanium
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCO.[Ti]
InChIInChI=1S/3C12H24O2.C2H6O.Ti/c3*1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-2-3;/h3*2-11H2,1H3,(H,13,14);3H,2H2,1H3;
InChIKeyNMLMRYCVDYEOEM-UHFFFAOYSA-N
XLogP11.97
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.90
LogP ≤ 511.97
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

ethanol;bis(octadecanoic acid);titanium
CID 160613538
ethanol;octadecanoic acid;zirconium
CID 158025559
ethanol;manganese;octadecanoic acid
CID 175375560
octadecanoic acid;titanium
CID 87082041
methanol;tris(octanoic acid);titanium
CID 160869796
octadecanoic acid;titanium;trihydrate
CID 153488689
dodecanoic acid
CID 158187269
docosanoic acid;tetradecane
CID 157248197
henicosane;tetracontanoic acid
CID 175935348
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988

Frequently Asked Questions

What is the IUPAC name of tris(dodecanoic acid);ethanol;titanium?
The IUPAC name of tris(dodecanoic acid);ethanol;titanium (CID 160852752) is tris(dodecanoic acid);ethanol;titanium.
What is the SMILES notation for tris(dodecanoic acid);ethanol;titanium?
The canonical SMILES for tris(dodecanoic acid);ethanol;titanium is CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCO.[Ti].
What is the InChIKey of tris(dodecanoic acid);ethanol;titanium?
The InChIKey is NMLMRYCVDYEOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H24O2.C2H6O.Ti/c3*1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-2-3;/h3*2-11H2,1H3,(H,13,14);3H,2H2,1H3;.
What are the key properties of tris(dodecanoic acid);ethanol;titanium?
tris(dodecanoic acid);ethanol;titanium has a molecular weight of 694.90 g/mol, XLogP of 11.97, 30 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(dodecanoic acid);ethanol;titanium is sourced from PubChem (CID 160852752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).