carbanide;bis(pentane-2,4-diol);titanium(2+)

C12H30O4Ti — CID 58114426

IUPACcarbanide;bis(pentane-2,4-diol);titanium(2+)
SMILESCC(O)CC(C)O.CC(O)CC(C)O.[CH3-].[CH3-].[Ti+2]
InChIInChI=1S/2C5H12O2.2CH3.Ti/c2*1-4(6)3-5(2)7;;;/h2*4-7H,3H2,1-2H3;2*1H3;/q;;2*-1;+2
InChIKeyYZTHTBVEYMSBAI-UHFFFAOYSA-N
MW286.23 g/mol
LogP1.17
Rot. Bonds4

About carbanide;bis(pentane-2,4-diol);titanium(2+)

carbanide;bis(pentane-2,4-diol);titanium(2+) (PubChem CID 58114426) has the molecular formula C12H30O4Ti and a molecular weight of 286.23 g/mol. Its IUPAC name is carbanide;bis(pentane-2,4-diol);titanium(2+).

Molecular Properties

Compound Namecarbanide;bis(pentane-2,4-diol);titanium(2+)
PubChem CID58114426
Molecular FormulaC12H30O4Ti
Molecular Weight286.23 g/mol
Exact Mass286.16
IUPAC Namecarbanide;bis(pentane-2,4-diol);titanium(2+)
SMILESCC(O)CC(C)O.CC(O)CC(C)O.[CH3-].[CH3-].[Ti+2]
InChIInChI=1S/2C5H12O2.2CH3.Ti/c2*1-4(6)3-5(2)7;;;/h2*4-7H,3H2,1-2H3;2*1H3;/q;;2*-1;+2
InChIKeyYZTHTBVEYMSBAI-UHFFFAOYSA-N
XLogP1.17
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 carbanide;bis(pentane-2,4-diol);titanium(2+)?
The IUPAC name of carbanide;bis(pentane-2,4-diol);titanium(2+) (CID 58114426) is carbanide;bis(pentane-2,4-diol);titanium(2+).
What is the SMILES notation for carbanide;bis(pentane-2,4-diol);titanium(2+)?
The canonical SMILES for carbanide;bis(pentane-2,4-diol);titanium(2+) is CC(O)CC(C)O.CC(O)CC(C)O.[CH3-].[CH3-].[Ti+2].
What is the InChIKey of carbanide;bis(pentane-2,4-diol);titanium(2+)?
The InChIKey is YZTHTBVEYMSBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H12O2.2CH3.Ti/c2*1-4(6)3-5(2)7;;;/h2*4-7H,3H2,1-2H3;2*1H3;/q;;2*-1;+2.
What are the key properties of carbanide;bis(pentane-2,4-diol);titanium(2+)?
carbanide;bis(pentane-2,4-diol);titanium(2+) has a molecular weight of 286.23 g/mol, XLogP of 1.17, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;bis(pentane-2,4-diol);titanium(2+) is sourced from PubChem (CID 58114426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).