3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;titanium

C11H18O4Ti — CID 174718455

IUPAC3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;titanium
SMILESCC(=O)C(OC(C)(C)C)(C(C)=O)C(C)=O.[Ti]
InChIInChI=1S/C11H18O4.Ti/c1-7(12)11(8(2)13,9(3)14)15-10(4,5)6;/h1-6H3;
InChIKeyLDIOMTYADFPEAY-UHFFFAOYSA-N
MW262.13 g/mol
LogP1.30
Rot. Bonds4

About 3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;titanium

3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;titanium (PubChem CID 174718455) has the molecular formula C11H18O4Ti and a molecular weight of 262.13 g/mol. Its IUPAC name is 3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;titanium.

Molecular Properties

Compound Name3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;titanium
PubChem CID174718455
Molecular FormulaC11H18O4Ti
Molecular Weight262.13 g/mol
Exact Mass262.07
IUPAC Name3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;titanium
SMILESCC(=O)C(OC(C)(C)C)(C(C)=O)C(C)=O.[Ti]
InChIInChI=1S/C11H18O4.Ti/c1-7(12)11(8(2)13,9(3)14)15-10(4,5)6;/h1-6H3;
InChIKeyLDIOMTYADFPEAY-UHFFFAOYSA-N
XLogP1.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.13
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;titanium?
The IUPAC name of 3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;titanium (CID 174718455) is 3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;titanium.
What is the SMILES notation for 3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;titanium?
The canonical SMILES for 3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;titanium is CC(=O)C(OC(C)(C)C)(C(C)=O)C(C)=O.[Ti].
What is the InChIKey of 3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;titanium?
The InChIKey is LDIOMTYADFPEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4.Ti/c1-7(12)11(8(2)13,9(3)14)15-10(4,5)6;/h1-6H3;.
What are the key properties of 3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;titanium?
3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;titanium has a molecular weight of 262.13 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;titanium is sourced from PubChem (CID 174718455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).