ethane-1,1,1,2,2-pentol;hydroxy(oxo)titanium

C2H7O7Ti — CID 87848052

IUPACethane-1,1,1,2,2-pentol;hydroxy(oxo)titanium
SMILESO=[Ti]O.OC(O)C(O)(O)O
InChIInChI=1S/C2H6O5.H2O.O.Ti/c3-1(4)2(5,6)7;;;/h1,3-7H;1H2;;/q;;;+1/p-1
InChIKeyYFYZXDDDRCAVSS-UHFFFAOYSA-M
MW190.94 g/mol
LogP-3.75
Rot. Bonds1

About ethane-1,1,1,2,2-pentol;hydroxy(oxo)titanium

ethane-1,1,1,2,2-pentol;hydroxy(oxo)titanium (PubChem CID 87848052) has the molecular formula C2H7O7Ti and a molecular weight of 190.94 g/mol. Its IUPAC name is ethane-1,1,1,2,2-pentol;hydroxy(oxo)titanium.

Molecular Properties

Compound Nameethane-1,1,1,2,2-pentol;hydroxy(oxo)titanium
PubChem CID87848052
Molecular FormulaC2H7O7Ti
Molecular Weight190.94 g/mol
Exact Mass190.97
IUPAC Nameethane-1,1,1,2,2-pentol;hydroxy(oxo)titanium
SMILESO=[Ti]O.OC(O)C(O)(O)O
InChIInChI=1S/C2H6O5.H2O.O.Ti/c3-1(4)2(5,6)7;;;/h1,3-7H;1H2;;/q;;;+1/p-1
InChIKeyYFYZXDDDRCAVSS-UHFFFAOYSA-M
XLogP-3.75
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500190.94
LogP ≤ 5-3.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane-1,1,1,2,2-pentol;hydroxy(oxo)titanium?
The IUPAC name of ethane-1,1,1,2,2-pentol;hydroxy(oxo)titanium (CID 87848052) is ethane-1,1,1,2,2-pentol;hydroxy(oxo)titanium.
What is the SMILES notation for ethane-1,1,1,2,2-pentol;hydroxy(oxo)titanium?
The canonical SMILES for ethane-1,1,1,2,2-pentol;hydroxy(oxo)titanium is O=[Ti]O.OC(O)C(O)(O)O.
What is the InChIKey of ethane-1,1,1,2,2-pentol;hydroxy(oxo)titanium?
The InChIKey is YFYZXDDDRCAVSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H6O5.H2O.O.Ti/c3-1(4)2(5,6)7;;;/h1,3-7H;1H2;;/q;;;+1/p-1.
What are the key properties of ethane-1,1,1,2,2-pentol;hydroxy(oxo)titanium?
ethane-1,1,1,2,2-pentol;hydroxy(oxo)titanium has a molecular weight of 190.94 g/mol, XLogP of -3.75, 1 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,1,1,2,2-pentol;hydroxy(oxo)titanium is sourced from PubChem (CID 87848052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).