bis(4-ethyl-3-oxohexanoate);titanium(2+);dihydrate

C16H30O8Ti — CID 174056895

IUPACbis(4-ethyl-3-oxohexanoate);titanium(2+);dihydrate
SMILESCCC(CC)C(=O)CC(=O)[O-].CCC(CC)C(=O)CC(=O)[O-].O.O.[Ti+2]
InChIInChI=1S/2C8H14O3.2H2O.Ti/c2*1-3-6(4-2)7(9)5-8(10)11;;;/h2*6H,3-5H2,1-2H3,(H,10,11);2*1H2;/q;;;;+2/p-2
InChIKeyWCHYUAJPXJWSAC-UHFFFAOYSA-L
MW398.28 g/mol
LogP-1.39
Rot. Bonds10

About bis(4-ethyl-3-oxohexanoate);titanium(2+);dihydrate

bis(4-ethyl-3-oxohexanoate);titanium(2+);dihydrate (PubChem CID 174056895) has the molecular formula C16H30O8Ti and a molecular weight of 398.28 g/mol. Its IUPAC name is bis(4-ethyl-3-oxohexanoate);titanium(2+);dihydrate.

Molecular Properties

Compound Namebis(4-ethyl-3-oxohexanoate);titanium(2+);dihydrate
PubChem CID174056895
Molecular FormulaC16H30O8Ti
Molecular Weight398.28 g/mol
Exact Mass398.14
IUPAC Namebis(4-ethyl-3-oxohexanoate);titanium(2+);dihydrate
SMILESCCC(CC)C(=O)CC(=O)[O-].CCC(CC)C(=O)CC(=O)[O-].O.O.[Ti+2]
InChIInChI=1S/2C8H14O3.2H2O.Ti/c2*1-3-6(4-2)7(9)5-8(10)11;;;/h2*6H,3-5H2,1-2H3,(H,10,11);2*1H2;/q;;;;+2/p-2
InChIKeyWCHYUAJPXJWSAC-UHFFFAOYSA-L
XLogP-1.39
TPSA177.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 5-1.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(4-ethyl-3-oxohexanoate);bis(2-methylpropan-1-ol);titanium(2+)
CID 175750840
4-ethyl-3-oxohexanoate;(Z)-4-oxopent-2-en-2-olate
CID 22074510
zinc bis(4-octyl-3-oxododecanoate)
CID 88804232
3-ethyl-6-methyloct-6-en-4-one
CID 173461598
propanoate;hydrate
CID 19032208
lithium 2-ethylbutanoate
CID 23681528
tris(2-ethylbutanoate);niobium(3+)
CID 173096666
sodium 2-(hydroxymethyl)butanoate
CID 23711714
dipotassium;2-ethylbutanedioate
CID 172823194
3-ethyl-1-(ethylamino)pentan-2-one
CID 116562665
calcium;propanoate;trihydrate
CID 158992418
copper;propanedioate;hydrate
CID 155143676

Frequently Asked Questions

What is the IUPAC name of bis(4-ethyl-3-oxohexanoate);titanium(2+);dihydrate?
The IUPAC name of bis(4-ethyl-3-oxohexanoate);titanium(2+);dihydrate (CID 174056895) is bis(4-ethyl-3-oxohexanoate);titanium(2+);dihydrate.
What is the SMILES notation for bis(4-ethyl-3-oxohexanoate);titanium(2+);dihydrate?
The canonical SMILES for bis(4-ethyl-3-oxohexanoate);titanium(2+);dihydrate is CCC(CC)C(=O)CC(=O)[O-].CCC(CC)C(=O)CC(=O)[O-].O.O.[Ti+2].
What is the InChIKey of bis(4-ethyl-3-oxohexanoate);titanium(2+);dihydrate?
The InChIKey is WCHYUAJPXJWSAC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H14O3.2H2O.Ti/c2*1-3-6(4-2)7(9)5-8(10)11;;;/h2*6H,3-5H2,1-2H3,(H,10,11);2*1H2;/q;;;;+2/p-2.
What are the key properties of bis(4-ethyl-3-oxohexanoate);titanium(2+);dihydrate?
bis(4-ethyl-3-oxohexanoate);titanium(2+);dihydrate has a molecular weight of 398.28 g/mol, XLogP of -1.39, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-ethyl-3-oxohexanoate);titanium(2+);dihydrate is sourced from PubChem (CID 174056895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).