bis(3-oxo-2,2,4-tri(propan-2-yloxy)hexanoate);titanium(2+)

C30H54O12Ti — CID 18358722

IUPACbis(3-oxo-2,2,4-tri(propan-2-yloxy)hexanoate);titanium(2+)
SMILESCCC(OC(C)C)C(=O)C(OC(C)C)(OC(C)C)C(=O)[O-].CCC(OC(C)C)C(=O)C(OC(C)C)(OC(C)C)C(=O)[O-].[Ti+2]
InChIInChI=1S/2C15H28O6.Ti/c2*1-8-12(19-9(2)3)13(16)15(14(17)18,20-10(4)5)21-11(6)7;/h2*9-12H,8H2,1-7H3,(H,17,18);/q;;+2/p-2
InChIKeyKQMLCOJSNGHQJR-UHFFFAOYSA-L
MW654.62 g/mol
LogP2.11
Rot. Bonds20

About bis(3-oxo-2,2,4-tri(propan-2-yloxy)hexanoate);titanium(2+)

bis(3-oxo-2,2,4-tri(propan-2-yloxy)hexanoate);titanium(2+) (PubChem CID 18358722) has the molecular formula C30H54O12Ti and a molecular weight of 654.62 g/mol. Its IUPAC name is bis(3-oxo-2,2,4-tri(propan-2-yloxy)hexanoate);titanium(2+).

Molecular Properties

Compound Namebis(3-oxo-2,2,4-tri(propan-2-yloxy)hexanoate);titanium(2+)
PubChem CID18358722
Molecular FormulaC30H54O12Ti
Molecular Weight654.62 g/mol
Exact Mass654.31
IUPAC Namebis(3-oxo-2,2,4-tri(propan-2-yloxy)hexanoate);titanium(2+)
SMILESCCC(OC(C)C)C(=O)C(OC(C)C)(OC(C)C)C(=O)[O-].CCC(OC(C)C)C(=O)C(OC(C)C)(OC(C)C)C(=O)[O-].[Ti+2]
InChIInChI=1S/2C15H28O6.Ti/c2*1-8-12(19-9(2)3)13(16)15(14(17)18,20-10(4)5)21-11(6)7;/h2*9-12H,8H2,1-7H3,(H,17,18);/q;;+2/p-2
InChIKeyKQMLCOJSNGHQJR-UHFFFAOYSA-L
XLogP2.11
TPSA169.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.62
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-4,4-di(propan-2-yloxy)heptane-3,5-dione;2,6-dimethyl-4-(2-methylpropanoyl)heptane-3,5-dione;2-[di(propan-2-yloxy)methoxy]propane;propane
CID 160509349
tetrakis(2-[2,2-di(propan-2-yloxy)acetyl]-2-propan-2-yloxypent-4-enoate);titanium(4+)
CID 173038511
aluminum tris(3-[2,2-di(propan-2-yloxy)acetyl]oxy-2-oxopropanoate)
CID 159199648
aluminum tris(2-ethyl-3-oxo-2,4-di(propan-2-yloxy)butanoate)
CID 22102125
aluminum tris(2-propan-2-yloxy-2-(2-propan-2-yloxyacetyl)pentanoate)
CID 22102129
dialuminum;hexakis(3-oxo-4,4-di(propan-2-yloxy)butanoate)
CID 175606848
(2S,3R)-2-ethyl-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 143229027
(2S,3S)-2,3-di(propan-2-yloxy)butanedioate
CID 91756441
2-ethoxybutanoate
CID 21321797
aluminum tris(4-ethyl-3-oxo-4-propan-2-yloxyhexanoate)
CID 160863535
ethyl (2R)-4-methyl-2-propan-2-yloxypentanoate
CID 89114303
diethyl 2-propan-2-yloxybutanedioate
CID 139989245

Frequently Asked Questions

What is the IUPAC name of bis(3-oxo-2,2,4-tri(propan-2-yloxy)hexanoate);titanium(2+)?
The IUPAC name of bis(3-oxo-2,2,4-tri(propan-2-yloxy)hexanoate);titanium(2+) (CID 18358722) is bis(3-oxo-2,2,4-tri(propan-2-yloxy)hexanoate);titanium(2+).
What is the SMILES notation for bis(3-oxo-2,2,4-tri(propan-2-yloxy)hexanoate);titanium(2+)?
The canonical SMILES for bis(3-oxo-2,2,4-tri(propan-2-yloxy)hexanoate);titanium(2+) is CCC(OC(C)C)C(=O)C(OC(C)C)(OC(C)C)C(=O)[O-].CCC(OC(C)C)C(=O)C(OC(C)C)(OC(C)C)C(=O)[O-].[Ti+2].
What is the InChIKey of bis(3-oxo-2,2,4-tri(propan-2-yloxy)hexanoate);titanium(2+)?
The InChIKey is KQMLCOJSNGHQJR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H28O6.Ti/c2*1-8-12(19-9(2)3)13(16)15(14(17)18,20-10(4)5)21-11(6)7;/h2*9-12H,8H2,1-7H3,(H,17,18);/q;;+2/p-2.
What are the key properties of bis(3-oxo-2,2,4-tri(propan-2-yloxy)hexanoate);titanium(2+)?
bis(3-oxo-2,2,4-tri(propan-2-yloxy)hexanoate);titanium(2+) has a molecular weight of 654.62 g/mol, XLogP of 2.11, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-oxo-2,2,4-tri(propan-2-yloxy)hexanoate);titanium(2+) is sourced from PubChem (CID 18358722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).