2-methylpropan-1-ol;bis(3-oxohexanoate);titanium(2+)

C16H28O7Ti — CID 88509889

IUPAC2-methylpropan-1-ol;bis(3-oxohexanoate);titanium(2+)
SMILESCC(C)CO.CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].[Ti+2]
InChIInChI=1S/2C6H10O3.C4H10O.Ti/c2*1-2-3-5(7)4-6(8)9;1-4(2)3-5;/h2*2-4H2,1H3,(H,8,9);4-5H,3H2,1-2H3;/q;;;+2/p-2
InChIKeyRANKLMOQBHXFTH-UHFFFAOYSA-L
MW380.26 g/mol
LogP-0.38
Rot. Bonds9

About 2-methylpropan-1-ol;bis(3-oxohexanoate);titanium(2+)

2-methylpropan-1-ol;bis(3-oxohexanoate);titanium(2+) (PubChem CID 88509889) has the molecular formula C16H28O7Ti and a molecular weight of 380.26 g/mol. Its IUPAC name is 2-methylpropan-1-ol;bis(3-oxohexanoate);titanium(2+).

Molecular Properties

Compound Name2-methylpropan-1-ol;bis(3-oxohexanoate);titanium(2+)
PubChem CID88509889
Molecular FormulaC16H28O7Ti
Molecular Weight380.26 g/mol
Exact Mass380.13
IUPAC Name2-methylpropan-1-ol;bis(3-oxohexanoate);titanium(2+)
SMILESCC(C)CO.CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].[Ti+2]
InChIInChI=1S/2C6H10O3.C4H10O.Ti/c2*1-2-3-5(7)4-6(8)9;1-4(2)3-5;/h2*2-4H2,1H3,(H,8,9);4-5H,3H2,1-2H3;/q;;;+2/p-2
InChIKeyRANKLMOQBHXFTH-UHFFFAOYSA-L
XLogP-0.38
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(2-methylpropan-1-ol);bis(3-oxohexanoate);titanium(2+)
CID 87233903
bis(3-oxohexanoate);bis(propan-1-ol);titanium(2+)
CID 87950261
3-oxohexanoate;tris(propan-2-olate);zirconium(4+)
CID 159896496
tris(3-oxohexanoate);ruthenium(3+)
CID 159943529
bis(3-oxohexanoate);bis(zirconium(4+))
CID 158362077
bis(3-oxohexanoate);titanium(2+);bis(2,4,4-trimethylpentan-1-ol)
CID 87950132
aluminum;tris(3-oxohexanoate);2-propan-2-yloxypropane
CID 175425812
bis(3-oxohexanoate);bis(propan-1-olate);zirconium(4+)
CID 175760941
bis(3-oxohexanoate);propan-2-yl 3-oxohexaneperoxoate;titanium(2+)
CID 173122638
bis(3-oxoheptanoate);bis(propan-1-ol);titanium(2+)
CID 90449148
butan-1-ol;bis(3-oxoheptanoate);titanium(2+)
CID 159864988
bis(4-ethyl-3-oxohexanoate);bis(2-methylpropan-1-ol);titanium(2+)
CID 175750840

Frequently Asked Questions

What is the IUPAC name of 2-methylpropan-1-ol;bis(3-oxohexanoate);titanium(2+)?
The IUPAC name of 2-methylpropan-1-ol;bis(3-oxohexanoate);titanium(2+) (CID 88509889) is 2-methylpropan-1-ol;bis(3-oxohexanoate);titanium(2+).
What is the SMILES notation for 2-methylpropan-1-ol;bis(3-oxohexanoate);titanium(2+)?
The canonical SMILES for 2-methylpropan-1-ol;bis(3-oxohexanoate);titanium(2+) is CC(C)CO.CCCC(=O)CC(=O)[O-].CCCC(=O)CC(=O)[O-].[Ti+2].
What is the InChIKey of 2-methylpropan-1-ol;bis(3-oxohexanoate);titanium(2+)?
The InChIKey is RANKLMOQBHXFTH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H10O3.C4H10O.Ti/c2*1-2-3-5(7)4-6(8)9;1-4(2)3-5;/h2*2-4H2,1H3,(H,8,9);4-5H,3H2,1-2H3;/q;;;+2/p-2.
What are the key properties of 2-methylpropan-1-ol;bis(3-oxohexanoate);titanium(2+)?
2-methylpropan-1-ol;bis(3-oxohexanoate);titanium(2+) has a molecular weight of 380.26 g/mol, XLogP of -0.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropan-1-ol;bis(3-oxohexanoate);titanium(2+) is sourced from PubChem (CID 88509889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).