carbanide;2-methylbutane-1,4-diol;titanium(2+)

C7H18O2Ti — CID 134981469

IUPACcarbanide;2-methylbutane-1,4-diol;titanium(2+)
SMILESCC(CO)CCO.[CH3-].[CH3-].[Ti+2]
InChIInChI=1S/C5H12O2.2CH3.Ti/c1-5(4-7)2-3-6;;;/h5-7H,2-4H2,1H3;2*1H3;/q;2*-1;+2
InChIKeyCMGSLWSAANGYCU-UHFFFAOYSA-N
MW182.09 g/mol
LogP0.90
Rot. Bonds3

About carbanide;2-methylbutane-1,4-diol;titanium(2+)

carbanide;2-methylbutane-1,4-diol;titanium(2+) (PubChem CID 134981469) has the molecular formula C7H18O2Ti and a molecular weight of 182.09 g/mol. Its IUPAC name is carbanide;2-methylbutane-1,4-diol;titanium(2+).

Molecular Properties

Compound Namecarbanide;2-methylbutane-1,4-diol;titanium(2+)
PubChem CID134981469
Molecular FormulaC7H18O2Ti
Molecular Weight182.09 g/mol
Exact Mass182.08
IUPAC Namecarbanide;2-methylbutane-1,4-diol;titanium(2+)
SMILESCC(CO)CCO.[CH3-].[CH3-].[Ti+2]
InChIInChI=1S/C5H12O2.2CH3.Ti/c1-5(4-7)2-3-6;;;/h5-7H,2-4H2,1H3;2*1H3;/q;2*-1;+2
InChIKeyCMGSLWSAANGYCU-UHFFFAOYSA-N
XLogP0.90
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.09
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butane-1,4-diol;2-methylbutane-1,4-diol
CID 158938905
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(2R,6R)-2,6-dimethylheptane-1,7-diol
CID 10534981
(2R,5R)-5-amino-2-methylhexan-1-ol
CID 167005595
(2R)-4-iodo-2-methylbutan-1-ol
CID 139766898
4-fluoro-3-methylbutan-1-ol
CID 22000521
magnesium;hydride;2-methylpentan-1-ol;hydrochloride
CID 174286347
ethane;2-methylpropane-1,3-diol
CID 87127502
azane;2-methylpentan-1-ol;dihydrochloride
CID 174415462
2-methylhexan-1-ol
CID 159157237
6-bromo-2,5-dimethylhexan-1-ol
CID 21319862

Frequently Asked Questions

What is the IUPAC name of carbanide;2-methylbutane-1,4-diol;titanium(2+)?
The IUPAC name of carbanide;2-methylbutane-1,4-diol;titanium(2+) (CID 134981469) is carbanide;2-methylbutane-1,4-diol;titanium(2+).
What is the SMILES notation for carbanide;2-methylbutane-1,4-diol;titanium(2+)?
The canonical SMILES for carbanide;2-methylbutane-1,4-diol;titanium(2+) is CC(CO)CCO.[CH3-].[CH3-].[Ti+2].
What is the InChIKey of carbanide;2-methylbutane-1,4-diol;titanium(2+)?
The InChIKey is CMGSLWSAANGYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.2CH3.Ti/c1-5(4-7)2-3-6;;;/h5-7H,2-4H2,1H3;2*1H3;/q;2*-1;+2.
What are the key properties of carbanide;2-methylbutane-1,4-diol;titanium(2+)?
carbanide;2-methylbutane-1,4-diol;titanium(2+) has a molecular weight of 182.09 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2-methylbutane-1,4-diol;titanium(2+) is sourced from PubChem (CID 134981469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).