bis(4-ethyl-3-oxohexanoate);bis(2-methylpropan-1-ol);titanium(2+)

C24H46O8Ti — CID 175750840

IUPACbis(4-ethyl-3-oxohexanoate);bis(2-methylpropan-1-ol);titanium(2+)
SMILESCC(C)CO.CC(C)CO.CCC(CC)C(=O)CC(=O)[O-].CCC(CC)C(=O)CC(=O)[O-].[Ti+2]
InChIInChI=1S/2C8H14O3.2C4H10O.Ti/c2*1-3-6(4-2)7(9)5-8(10)11;2*1-4(2)3-5;/h2*6H,3-5H2,1-2H3,(H,10,11);2*4-5H,3H2,1-2H3;/q;;;;+2/p-2
InChIKeyFAMNQYJSTVSAGF-UHFFFAOYSA-L
MW510.49 g/mol
LogP1.53
Rot. Bonds12

About bis(4-ethyl-3-oxohexanoate);bis(2-methylpropan-1-ol);titanium(2+)

bis(4-ethyl-3-oxohexanoate);bis(2-methylpropan-1-ol);titanium(2+) (PubChem CID 175750840) has the molecular formula C24H46O8Ti and a molecular weight of 510.49 g/mol. Its IUPAC name is bis(4-ethyl-3-oxohexanoate);bis(2-methylpropan-1-ol);titanium(2+).

Molecular Properties

Compound Namebis(4-ethyl-3-oxohexanoate);bis(2-methylpropan-1-ol);titanium(2+)
PubChem CID175750840
Molecular FormulaC24H46O8Ti
Molecular Weight510.49 g/mol
Exact Mass510.27
IUPAC Namebis(4-ethyl-3-oxohexanoate);bis(2-methylpropan-1-ol);titanium(2+)
SMILESCC(C)CO.CC(C)CO.CCC(CC)C(=O)CC(=O)[O-].CCC(CC)C(=O)CC(=O)[O-].[Ti+2]
InChIInChI=1S/2C8H14O3.2C4H10O.Ti/c2*1-3-6(4-2)7(9)5-8(10)11;2*1-4(2)3-5;/h2*6H,3-5H2,1-2H3,(H,10,11);2*4-5H,3H2,1-2H3;/q;;;;+2/p-2
InChIKeyFAMNQYJSTVSAGF-UHFFFAOYSA-L
XLogP1.53
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.49
LogP ≤ 51.53
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

bis(4-ethyl-3-oxohexanoate);titanium(2+);dihydrate
CID 174056895
4-ethyl-3-oxohexanoate;(Z)-4-oxopent-2-en-2-olate
CID 22074510
2-methylpropan-1-ol;bis(3-oxohexanoate);titanium(2+)
CID 88509889
bis(2-methylpropan-1-ol);bis(3-oxohexanoate);titanium(2+)
CID 87233903
sodium 2-(hydroxymethyl)butanoate
CID 23711714
(2R)-2-(hydroxymethyl)butanoic acid
CID 11586303
zinc bis(4-octyl-3-oxododecanoate)
CID 88804232
2-(hydroxymethyl)-N-methylbutanamide
CID 58973980
bis(2-ethyl-3-oxobutanoate);bis(2-methylpropan-1-ol);zirconium(2+)
CID 87420710
3-ethyl-1-(propan-2-ylamino)pentan-2-one
CID 116554985
3-ethyl-6-methyloct-6-en-4-one
CID 173461598
2-methylpropan-1-ol;zirconium;hydrochloride
CID 174563411

Frequently Asked Questions

What is the IUPAC name of bis(4-ethyl-3-oxohexanoate);bis(2-methylpropan-1-ol);titanium(2+)?
The IUPAC name of bis(4-ethyl-3-oxohexanoate);bis(2-methylpropan-1-ol);titanium(2+) (CID 175750840) is bis(4-ethyl-3-oxohexanoate);bis(2-methylpropan-1-ol);titanium(2+).
What is the SMILES notation for bis(4-ethyl-3-oxohexanoate);bis(2-methylpropan-1-ol);titanium(2+)?
The canonical SMILES for bis(4-ethyl-3-oxohexanoate);bis(2-methylpropan-1-ol);titanium(2+) is CC(C)CO.CC(C)CO.CCC(CC)C(=O)CC(=O)[O-].CCC(CC)C(=O)CC(=O)[O-].[Ti+2].
What is the InChIKey of bis(4-ethyl-3-oxohexanoate);bis(2-methylpropan-1-ol);titanium(2+)?
The InChIKey is FAMNQYJSTVSAGF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H14O3.2C4H10O.Ti/c2*1-3-6(4-2)7(9)5-8(10)11;2*1-4(2)3-5;/h2*6H,3-5H2,1-2H3,(H,10,11);2*4-5H,3H2,1-2H3;/q;;;;+2/p-2.
What are the key properties of bis(4-ethyl-3-oxohexanoate);bis(2-methylpropan-1-ol);titanium(2+)?
bis(4-ethyl-3-oxohexanoate);bis(2-methylpropan-1-ol);titanium(2+) has a molecular weight of 510.49 g/mol, XLogP of 1.53, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-ethyl-3-oxohexanoate);bis(2-methylpropan-1-ol);titanium(2+) is sourced from PubChem (CID 175750840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).