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

C18H32O7Ti — CID 159864988

IUPACbutan-1-ol;bis(3-oxoheptanoate);titanium(2+)
SMILESCCCCC(=O)CC(=O)[O-].CCCCC(=O)CC(=O)[O-].CCCCO.[Ti+2]
InChIInChI=1S/2C7H12O3.C4H10O.Ti/c2*1-2-3-4-6(8)5-7(9)10;1-2-3-4-5;/h2*2-5H2,1H3,(H,9,10);5H,2-4H2,1H3;/q;;;+2/p-2
InChIKeyXKGBFSFKWCRECC-UHFFFAOYSA-L
MW408.31 g/mol
LogP0.55
Rot. Bonds12

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

butan-1-ol;bis(3-oxoheptanoate);titanium(2+) (PubChem CID 159864988) has the molecular formula C18H32O7Ti and a molecular weight of 408.31 g/mol. Its IUPAC name is butan-1-ol;bis(3-oxoheptanoate);titanium(2+).

Molecular Properties

Compound Namebutan-1-ol;bis(3-oxoheptanoate);titanium(2+)
PubChem CID159864988
Molecular FormulaC18H32O7Ti
Molecular Weight408.31 g/mol
Exact Mass408.16
IUPAC Namebutan-1-ol;bis(3-oxoheptanoate);titanium(2+)
SMILESCCCCC(=O)CC(=O)[O-].CCCCC(=O)CC(=O)[O-].CCCCO.[Ti+2]
InChIInChI=1S/2C7H12O3.C4H10O.Ti/c2*1-2-3-4-6(8)5-7(9)10;1-2-3-4-5;/h2*2-5H2,1H3,(H,9,10);5H,2-4H2,1H3;/q;;;+2/p-2
InChIKeyXKGBFSFKWCRECC-UHFFFAOYSA-L
XLogP0.55
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 50.55
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(3-oxoheptanoate);bis(propan-1-ol);titanium(2+)
CID 90449148
bis(butan-1-ol);bis(3-oxodecanoate);zirconium(2+)
CID 159699942
bis(3-oxodecanoate);propan-1-ol;titanium(2+)
CID 159768713
bis(3-oxooctanoate);propan-1-ol;zirconium(2+)
CID 158072367
3-oxotriacontanoate
CID 171037411
bis(3-oxohexanoate);bis(propan-1-ol);titanium(2+)
CID 87950261
aluminum tris(3-oxotridecanoate)
CID 23498356
sodium 3-oxooctadecanoate
CID 155047798
aluminum tris(3-oxohexadecanoate)
CID 157124635
butanoate;bis(butan-1-ol);titanium(2+)
CID 162313581
butan-1-ol;bis(octadecanoate);titanium(2+)
CID 158035093
bis(3-oxohexanoate);bis(zirconium(4+))
CID 158362077

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;bis(3-oxoheptanoate);titanium(2+)?
The IUPAC name of butan-1-ol;bis(3-oxoheptanoate);titanium(2+) (CID 159864988) is butan-1-ol;bis(3-oxoheptanoate);titanium(2+).
What is the SMILES notation for butan-1-ol;bis(3-oxoheptanoate);titanium(2+)?
The canonical SMILES for butan-1-ol;bis(3-oxoheptanoate);titanium(2+) is CCCCC(=O)CC(=O)[O-].CCCCC(=O)CC(=O)[O-].CCCCO.[Ti+2].
What is the InChIKey of butan-1-ol;bis(3-oxoheptanoate);titanium(2+)?
The InChIKey is XKGBFSFKWCRECC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H12O3.C4H10O.Ti/c2*1-2-3-4-6(8)5-7(9)10;1-2-3-4-5;/h2*2-5H2,1H3,(H,9,10);5H,2-4H2,1H3;/q;;;+2/p-2.
What are the key properties of butan-1-ol;bis(3-oxoheptanoate);titanium(2+)?
butan-1-ol;bis(3-oxoheptanoate);titanium(2+) has a molecular weight of 408.31 g/mol, XLogP of 0.55, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;bis(3-oxoheptanoate);titanium(2+) is sourced from PubChem (CID 159864988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).