bis(3-oxoheptanoate);bis(propan-1-ol);titanium(2+)

C20H38O8Ti — CID 90449148

IUPACbis(3-oxoheptanoate);bis(propan-1-ol);titanium(2+)
SMILESCCCCC(=O)CC(=O)[O-].CCCCC(=O)CC(=O)[O-].CCCO.CCCO.[Ti+2]
InChIInChI=1S/2C7H12O3.2C3H8O.Ti/c2*1-2-3-4-6(8)5-7(9)10;2*1-2-3-4;/h2*2-5H2,1H3,(H,9,10);2*4H,2-3H2,1H3;/q;;;;+2/p-2
InChIKeyQNLPOUKHEVWPOT-UHFFFAOYSA-L
MW454.38 g/mol
LogP0.55
Rot. Bonds12

About bis(3-oxoheptanoate);bis(propan-1-ol);titanium(2+)

bis(3-oxoheptanoate);bis(propan-1-ol);titanium(2+) (PubChem CID 90449148) has the molecular formula C20H38O8Ti and a molecular weight of 454.38 g/mol. Its IUPAC name is bis(3-oxoheptanoate);bis(propan-1-ol);titanium(2+).

Molecular Properties

Compound Namebis(3-oxoheptanoate);bis(propan-1-ol);titanium(2+)
PubChem CID90449148
Molecular FormulaC20H38O8Ti
Molecular Weight454.38 g/mol
Exact Mass454.20
IUPAC Namebis(3-oxoheptanoate);bis(propan-1-ol);titanium(2+)
SMILESCCCCC(=O)CC(=O)[O-].CCCCC(=O)CC(=O)[O-].CCCO.CCCO.[Ti+2]
InChIInChI=1S/2C7H12O3.2C3H8O.Ti/c2*1-2-3-4-6(8)5-7(9)10;2*1-2-3-4;/h2*2-5H2,1H3,(H,9,10);2*4H,2-3H2,1H3;/q;;;;+2/p-2
InChIKeyQNLPOUKHEVWPOT-UHFFFAOYSA-L
XLogP0.55
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

butan-1-ol;bis(3-oxoheptanoate);titanium(2+)
CID 159864988
bis(3-oxodecanoate);propan-1-ol;titanium(2+)
CID 159768713
bis(3-oxooctanoate);propan-1-ol;zirconium(2+)
CID 158072367
bis(3-oxohexanoate);bis(propan-1-ol);titanium(2+)
CID 87950261
3-oxotriacontanoate
CID 171037411
bis(butan-1-ol);bis(3-oxodecanoate);zirconium(2+)
CID 159699942
aluminum tris(3-oxotridecanoate)
CID 23498356
sodium 3-oxooctadecanoate
CID 155047798
aluminum tris(3-oxohexadecanoate)
CID 157124635
bis(3-oxohexanoate);bis(zirconium(4+))
CID 158362077
tris(3-oxohexanoate);ruthenium(3+)
CID 159943529
aluminum;3-oxodocosanoate;bis(propan-2-olate)
CID 175492518

Frequently Asked Questions

What is the IUPAC name of bis(3-oxoheptanoate);bis(propan-1-ol);titanium(2+)?
The IUPAC name of bis(3-oxoheptanoate);bis(propan-1-ol);titanium(2+) (CID 90449148) is bis(3-oxoheptanoate);bis(propan-1-ol);titanium(2+).
What is the SMILES notation for bis(3-oxoheptanoate);bis(propan-1-ol);titanium(2+)?
The canonical SMILES for bis(3-oxoheptanoate);bis(propan-1-ol);titanium(2+) is CCCCC(=O)CC(=O)[O-].CCCCC(=O)CC(=O)[O-].CCCO.CCCO.[Ti+2].
What is the InChIKey of bis(3-oxoheptanoate);bis(propan-1-ol);titanium(2+)?
The InChIKey is QNLPOUKHEVWPOT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H12O3.2C3H8O.Ti/c2*1-2-3-4-6(8)5-7(9)10;2*1-2-3-4;/h2*2-5H2,1H3,(H,9,10);2*4H,2-3H2,1H3;/q;;;;+2/p-2.
What are the key properties of bis(3-oxoheptanoate);bis(propan-1-ol);titanium(2+)?
bis(3-oxoheptanoate);bis(propan-1-ol);titanium(2+) has a molecular weight of 454.38 g/mol, XLogP of 0.55, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-oxoheptanoate);bis(propan-1-ol);titanium(2+) is sourced from PubChem (CID 90449148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).