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

C23H42O7Ti — CID 159768713

IUPACbis(3-oxodecanoate);propan-1-ol;titanium(2+)
SMILESCCCCCCCC(=O)CC(=O)[O-].CCCCCCCC(=O)CC(=O)[O-].CCCO.[Ti+2]
InChIInChI=1S/2C10H18O3.C3H8O.Ti/c2*1-2-3-4-5-6-7-9(11)8-10(12)13;1-2-3-4;/h2*2-8H2,1H3,(H,12,13);4H,2-3H2,1H3;/q;;;+2/p-2
InChIKeyZAWZGFGABNXAHK-UHFFFAOYSA-L
MW478.45 g/mol
LogP2.50
Rot. Bonds17

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

bis(3-oxodecanoate);propan-1-ol;titanium(2+) (PubChem CID 159768713) has the molecular formula C23H42O7Ti and a molecular weight of 478.45 g/mol. Its IUPAC name is bis(3-oxodecanoate);propan-1-ol;titanium(2+).

Molecular Properties

Compound Namebis(3-oxodecanoate);propan-1-ol;titanium(2+)
PubChem CID159768713
Molecular FormulaC23H42O7Ti
Molecular Weight478.45 g/mol
Exact Mass478.24
IUPAC Namebis(3-oxodecanoate);propan-1-ol;titanium(2+)
SMILESCCCCCCCC(=O)CC(=O)[O-].CCCCCCCC(=O)CC(=O)[O-].CCCO.[Ti+2]
InChIInChI=1S/2C10H18O3.C3H8O.Ti/c2*1-2-3-4-5-6-7-9(11)8-10(12)13;1-2-3-4;/h2*2-8H2,1H3,(H,12,13);4H,2-3H2,1H3;/q;;;+2/p-2
InChIKeyZAWZGFGABNXAHK-UHFFFAOYSA-L
XLogP2.50
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 158072367
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CID 90449148
3-oxotriacontanoate
CID 171037411
bis(butan-1-ol);bis(3-oxodecanoate);zirconium(2+)
CID 159699942
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CID 155047798
aluminum tris(3-oxohexadecanoate)
CID 157124635
aluminum tris(3-oxotridecanoate)
CID 23498356
butan-1-ol;bis(3-oxoheptanoate);titanium(2+)
CID 159864988
bis(3-oxohexanoate);bis(propan-1-ol);titanium(2+)
CID 87950261
aluminum;3-oxodocosanoate;bis(propan-2-olate)
CID 175492518
heptacosane-10,12-dione
CID 14235516
butan-1-ol;bis(octadecanoate);titanium(2+)
CID 158035093

Frequently Asked Questions

What is the IUPAC name of bis(3-oxodecanoate);propan-1-ol;titanium(2+)?
The IUPAC name of bis(3-oxodecanoate);propan-1-ol;titanium(2+) (CID 159768713) is bis(3-oxodecanoate);propan-1-ol;titanium(2+).
What is the SMILES notation for bis(3-oxodecanoate);propan-1-ol;titanium(2+)?
The canonical SMILES for bis(3-oxodecanoate);propan-1-ol;titanium(2+) is CCCCCCCC(=O)CC(=O)[O-].CCCCCCCC(=O)CC(=O)[O-].CCCO.[Ti+2].
What is the InChIKey of bis(3-oxodecanoate);propan-1-ol;titanium(2+)?
The InChIKey is ZAWZGFGABNXAHK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H18O3.C3H8O.Ti/c2*1-2-3-4-5-6-7-9(11)8-10(12)13;1-2-3-4;/h2*2-8H2,1H3,(H,12,13);4H,2-3H2,1H3;/q;;;+2/p-2.
What are the key properties of bis(3-oxodecanoate);propan-1-ol;titanium(2+)?
bis(3-oxodecanoate);propan-1-ol;titanium(2+) has a molecular weight of 478.45 g/mol, XLogP of 2.50, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-oxodecanoate);propan-1-ol;titanium(2+) is sourced from PubChem (CID 159768713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).