2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate;propan-2-ol;titanium

C14H26O5Ti — CID 87613447

IUPAC2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate;propan-2-ol;titanium
SMILESCC(C)(C)C(=O)OC(=O)C(=O)C(C)(C)C.CC(C)O.[Ti]
InChIInChI=1S/C11H18O4.C3H8O.Ti/c1-10(2,3)7(12)8(13)15-9(14)11(4,5)6;1-3(2)4;/h1-6H3;3-4H,1-2H3;
InChIKeyABCINIRXBGAZNG-UHFFFAOYSA-N
MW322.22 g/mol
LogP2.10
Rot. Bonds1

About 2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate;propan-2-ol;titanium

2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate;propan-2-ol;titanium (PubChem CID 87613447) has the molecular formula C14H26O5Ti and a molecular weight of 322.22 g/mol. Its IUPAC name is 2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate;propan-2-ol;titanium.

Molecular Properties

Compound Name2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate;propan-2-ol;titanium
PubChem CID87613447
Molecular FormulaC14H26O5Ti
Molecular Weight322.22 g/mol
Exact Mass322.13
IUPAC Name2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate;propan-2-ol;titanium
SMILESCC(C)(C)C(=O)OC(=O)C(=O)C(C)(C)C.CC(C)O.[Ti]
InChIInChI=1S/C11H18O4.C3H8O.Ti/c1-10(2,3)7(12)8(13)15-9(14)11(4,5)6;1-3(2)4;/h1-6H3;3-4H,1-2H3;
InChIKeyABCINIRXBGAZNG-UHFFFAOYSA-N
XLogP2.10
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

calcium;bis(2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate);hydride
CID 173290664
CID 87878530
CID 87878530
2-chloropropanoyl 2,2-dimethylpropanoate
CID 87115965
[(2R)-1-(2,2-dimethylpropanoyloxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 59581101
acetyl 2,2-dimethylpropanoate;silver
CID 146467098
2-methylpropoxycarbonyl 2,2-dimethylpropanoate
CID 131856806
(2-amino-2-methylpropanoyl) 2,2-dimethylpropanoate
CID 163587095
(4E)-4-methoxyimino-2,2,5-trimethylhexan-3-one
CID 156683675
propan-2-yl 2,2-dimethylpropaneperoxoate
CID 54308386
[(1S)-1-chloroethyl] 2,2-dimethylpropanoate
CID 92939031
formyl 3,3-dimethyl-2-oxobutanoate
CID 54287914
2,2-dimethylpropanoyl 4-propan-2-ylcyclohexane-1-carboxylate
CID 24885300

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate;propan-2-ol;titanium?
The IUPAC name of 2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate;propan-2-ol;titanium (CID 87613447) is 2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate;propan-2-ol;titanium.
What is the SMILES notation for 2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate;propan-2-ol;titanium?
The canonical SMILES for 2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate;propan-2-ol;titanium is CC(C)(C)C(=O)OC(=O)C(=O)C(C)(C)C.CC(C)O.[Ti].
What is the InChIKey of 2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate;propan-2-ol;titanium?
The InChIKey is ABCINIRXBGAZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4.C3H8O.Ti/c1-10(2,3)7(12)8(13)15-9(14)11(4,5)6;1-3(2)4;/h1-6H3;3-4H,1-2H3;.
What are the key properties of 2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate;propan-2-ol;titanium?
2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate;propan-2-ol;titanium has a molecular weight of 322.22 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate;propan-2-ol;titanium is sourced from PubChem (CID 87613447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).