3-acetylpentane-2,4-dione;alumane;ethyl 3-oxobutanoate

C13H23AlO6 — CID 174627207

IUPAC3-acetylpentane-2,4-dione;alumane;ethyl 3-oxobutanoate
SMILESCC(=O)C(C(C)=O)C(C)=O.CCOC(=O)CC(C)=O.[AlH3]
InChIInChI=1S/C7H10O3.C6H10O3.Al.3H/c1-4(8)7(5(2)9)6(3)10;1-3-9-6(8)4-5(2)7;;;;/h7H,1-3H3;3-4H2,1-2H3;;;;
InChIKeyAVIIVMRXDOJGBK-UHFFFAOYSA-N
MW302.30 g/mol
LogP-0.29
Rot. Bonds6

About 3-acetylpentane-2,4-dione;alumane;ethyl 3-oxobutanoate

3-acetylpentane-2,4-dione;alumane;ethyl 3-oxobutanoate (PubChem CID 174627207) has the molecular formula C13H23AlO6 and a molecular weight of 302.30 g/mol. Its IUPAC name is 3-acetylpentane-2,4-dione;alumane;ethyl 3-oxobutanoate.

Molecular Properties

Compound Name3-acetylpentane-2,4-dione;alumane;ethyl 3-oxobutanoate
PubChem CID174627207
Molecular FormulaC13H23AlO6
Molecular Weight302.30 g/mol
Exact Mass302.13
IUPAC Name3-acetylpentane-2,4-dione;alumane;ethyl 3-oxobutanoate
SMILESCC(=O)C(C(C)=O)C(C)=O.CCOC(=O)CC(C)=O.[AlH3]
InChIInChI=1S/C7H10O3.C6H10O3.Al.3H/c1-4(8)7(5(2)9)6(3)10;1-3-9-6(8)4-5(2)7;;;;/h7H,1-3H3;3-4H2,1-2H3;;;;
InChIKeyAVIIVMRXDOJGBK-UHFFFAOYSA-N
XLogP-0.29
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
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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CID 175003512
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Frequently Asked Questions

What is the IUPAC name of 3-acetylpentane-2,4-dione;alumane;ethyl 3-oxobutanoate?
The IUPAC name of 3-acetylpentane-2,4-dione;alumane;ethyl 3-oxobutanoate (CID 174627207) is 3-acetylpentane-2,4-dione;alumane;ethyl 3-oxobutanoate.
What is the SMILES notation for 3-acetylpentane-2,4-dione;alumane;ethyl 3-oxobutanoate?
The canonical SMILES for 3-acetylpentane-2,4-dione;alumane;ethyl 3-oxobutanoate is CC(=O)C(C(C)=O)C(C)=O.CCOC(=O)CC(C)=O.[AlH3].
What is the InChIKey of 3-acetylpentane-2,4-dione;alumane;ethyl 3-oxobutanoate?
The InChIKey is AVIIVMRXDOJGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.C6H10O3.Al.3H/c1-4(8)7(5(2)9)6(3)10;1-3-9-6(8)4-5(2)7;;;;/h7H,1-3H3;3-4H2,1-2H3;;;;.
What are the key properties of 3-acetylpentane-2,4-dione;alumane;ethyl 3-oxobutanoate?
3-acetylpentane-2,4-dione;alumane;ethyl 3-oxobutanoate has a molecular weight of 302.30 g/mol, XLogP of -0.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylpentane-2,4-dione;alumane;ethyl 3-oxobutanoate is sourced from PubChem (CID 174627207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).