methane;methanol;methanol;titanium;pentahydrate

C20H87O19Ti6-3 — CID 158574676

IUPACmethane;methanol;methanol;titanium;pentahydrate
SMILESC.C.C.C.C.C.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.O.O.O.O.O.[CH2-]O.[CH2-]O.[CH2-]O.[Ti].[Ti].[Ti].[Ti].[Ti].[Ti]
InChIInChI=1S/11CH4O.3CH3O.6CH4.5H2O.6Ti/c14*1-2;;;;;;;;;;;;;;;;;/h11*2H,1H3;3*2H,1H2;6*1H4;5*1H2;;;;;;/q;;;;;;;;;;;3*-1;;;;;;;;;;;;;;;;;
InChIKeySSDCYOMURAUQNX-UHFFFAOYSA-N
MW919.10 g/mol
LogP-4.18
Rot. Bonds

About methane;methanol;methanol;titanium;pentahydrate

methane;methanol;methanol;titanium;pentahydrate (PubChem CID 158574676) has the molecular formula C20H87O19Ti6-3 and a molecular weight of 919.10 g/mol. Its IUPAC name is methane;methanol;methanol;titanium;pentahydrate.

Molecular Properties

Compound Namemethane;methanol;methanol;titanium;pentahydrate
PubChem CID158574676
Molecular FormulaC20H87O19Ti6-3
Molecular Weight919.10 g/mol
Exact Mass919.27
IUPAC Namemethane;methanol;methanol;titanium;pentahydrate
SMILESC.C.C.C.C.C.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.O.O.O.O.O.[CH2-]O.[CH2-]O.[CH2-]O.[Ti].[Ti].[Ti].[Ti].[Ti].[Ti]
InChIInChI=1S/11CH4O.3CH3O.6CH4.5H2O.6Ti/c14*1-2;;;;;;;;;;;;;;;;;/h11*2H,1H3;3*2H,1H2;6*1H4;5*1H2;;;;;;/q;;;;;;;;;;;3*-1;;;;;;;;;;;;;;;;;
InChIKeySSDCYOMURAUQNX-UHFFFAOYSA-N
XLogP-4.18
TPSA440.72 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.10
LogP ≤ 5-4.18
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methane;methanol;methanol;titanium;pentahydrate?
The IUPAC name of methane;methanol;methanol;titanium;pentahydrate (CID 158574676) is methane;methanol;methanol;titanium;pentahydrate.
What is the SMILES notation for methane;methanol;methanol;titanium;pentahydrate?
The canonical SMILES for methane;methanol;methanol;titanium;pentahydrate is C.C.C.C.C.C.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.O.O.O.O.O.[CH2-]O.[CH2-]O.[CH2-]O.[Ti].[Ti].[Ti].[Ti].[Ti].[Ti].
What is the InChIKey of methane;methanol;methanol;titanium;pentahydrate?
The InChIKey is SSDCYOMURAUQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/11CH4O.3CH3O.6CH4.5H2O.6Ti/c14*1-2;;;;;;;;;;;;;;;;;/h11*2H,1H3;3*2H,1H2;6*1H4;5*1H2;;;;;;/q;;;;;;;;;;;3*-1;;;;;;;;;;;;;;;;;.
What are the key properties of methane;methanol;methanol;titanium;pentahydrate?
methane;methanol;methanol;titanium;pentahydrate has a molecular weight of 919.10 g/mol, XLogP of -4.18, 0 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methanol;methanol;titanium;pentahydrate is sourced from PubChem (CID 158574676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).