ethyl 2-acetyl-3-oxobutanoate;bis(propan-2-ol);titanium

C14H28O6Ti — CID 159659073

IUPACethyl 2-acetyl-3-oxobutanoate;bis(propan-2-ol);titanium
SMILESCC(C)O.CC(C)O.CCOC(=O)C(C(C)=O)C(C)=O.[Ti]
InChIInChI=1S/C8H12O4.2C3H8O.Ti/c1-4-12-8(11)7(5(2)9)6(3)10;2*1-3(2)4;/h7H,4H2,1-3H3;2*3-4H,1-2H3;
InChIKeyNASSXYLILYRFAP-UHFFFAOYSA-N
MW340.24 g/mol
LogP1.12
Rot. Bonds4

About ethyl 2-acetyl-3-oxobutanoate;bis(propan-2-ol);titanium

ethyl 2-acetyl-3-oxobutanoate;bis(propan-2-ol);titanium (PubChem CID 159659073) has the molecular formula C14H28O6Ti and a molecular weight of 340.24 g/mol. Its IUPAC name is ethyl 2-acetyl-3-oxobutanoate;bis(propan-2-ol);titanium.

Molecular Properties

Compound Nameethyl 2-acetyl-3-oxobutanoate;bis(propan-2-ol);titanium
PubChem CID159659073
Molecular FormulaC14H28O6Ti
Molecular Weight340.24 g/mol
Exact Mass340.14
IUPAC Nameethyl 2-acetyl-3-oxobutanoate;bis(propan-2-ol);titanium
SMILESCC(C)O.CC(C)O.CCOC(=O)C(C(C)=O)C(C)=O.[Ti]
InChIInChI=1S/C8H12O4.2C3H8O.Ti/c1-4-12-8(11)7(5(2)9)6(3)10;2*1-3(2)4;/h7H,4H2,1-3H3;2*3-4H,1-2H3;
InChIKeyNASSXYLILYRFAP-UHFFFAOYSA-N
XLogP1.12
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-3-oxobutanoate;bis(propan-2-ol);titanium?
The IUPAC name of ethyl 2-acetyl-3-oxobutanoate;bis(propan-2-ol);titanium (CID 159659073) is ethyl 2-acetyl-3-oxobutanoate;bis(propan-2-ol);titanium.
What is the SMILES notation for ethyl 2-acetyl-3-oxobutanoate;bis(propan-2-ol);titanium?
The canonical SMILES for ethyl 2-acetyl-3-oxobutanoate;bis(propan-2-ol);titanium is CC(C)O.CC(C)O.CCOC(=O)C(C(C)=O)C(C)=O.[Ti].
What is the InChIKey of ethyl 2-acetyl-3-oxobutanoate;bis(propan-2-ol);titanium?
The InChIKey is NASSXYLILYRFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.2C3H8O.Ti/c1-4-12-8(11)7(5(2)9)6(3)10;2*1-3(2)4;/h7H,4H2,1-3H3;2*3-4H,1-2H3;.
What are the key properties of ethyl 2-acetyl-3-oxobutanoate;bis(propan-2-ol);titanium?
ethyl 2-acetyl-3-oxobutanoate;bis(propan-2-ol);titanium has a molecular weight of 340.24 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-3-oxobutanoate;bis(propan-2-ol);titanium is sourced from PubChem (CID 159659073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).