alumane;methyl 2-butanoyl-3-oxohexanoate

C11H21AlO4 — CID 173089546

IUPACalumane;methyl 2-butanoyl-3-oxohexanoate
SMILESCCCC(=O)C(C(=O)CCC)C(=O)OC.[AlH3]
InChIInChI=1S/C11H18O4.Al.3H/c1-4-6-8(12)10(11(14)15-3)9(13)7-5-2;;;;/h10H,4-7H2,1-3H3;;;;
InChIKeyQIGSDISCMYBUQI-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.33
Rot. Bonds7

About alumane;methyl 2-butanoyl-3-oxohexanoate

alumane;methyl 2-butanoyl-3-oxohexanoate (PubChem CID 173089546) has the molecular formula C11H21AlO4 and a molecular weight of 244.27 g/mol. Its IUPAC name is alumane;methyl 2-butanoyl-3-oxohexanoate.

Molecular Properties

Compound Namealumane;methyl 2-butanoyl-3-oxohexanoate
PubChem CID173089546
Molecular FormulaC11H21AlO4
Molecular Weight244.27 g/mol
Exact Mass244.13
IUPAC Namealumane;methyl 2-butanoyl-3-oxohexanoate
SMILESCCCC(=O)C(C(=O)CCC)C(=O)OC.[AlH3]
InChIInChI=1S/C11H18O4.Al.3H/c1-4-6-8(12)10(11(14)15-3)9(13)7-5-2;;;;/h10H,4-7H2,1-3H3;;;;
InChIKeyQIGSDISCMYBUQI-UHFFFAOYSA-N
XLogP0.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.33
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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Related Compounds

diethyl 2-butanoylpropanedioate
CID 13467795
methyl 2,3-diethyl-4-oxoheptanoate
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methyl 2-acetyl-3-oxooctanoate
CID 10976817
ethyl 2-acetyl-3-oxohexanoate;titanium
CID 174604915
butanoyl 2-acetyl-3-oxohexanoate
CID 57057511
methyl 2-hydroxypentanoate
CID 543619
aluminum tris(2-butanoyl-3-oxohexanoate)
CID 159690931
methyl 2-hydroxy-3-(pentan-2-ylamino)propanoate
CID 107886724
ethyl 2-amino-3-oxohexanoate
CID 11252792
methyl 2-ethyl-3-methoxyiminohexanoate
CID 71408664
methyl 2-benzyl-3-oxohexanoate
CID 10847297
methyl 2-silylbutanoate
CID 174805276

Frequently Asked Questions

What is the IUPAC name of alumane;methyl 2-butanoyl-3-oxohexanoate?
The IUPAC name of alumane;methyl 2-butanoyl-3-oxohexanoate (CID 173089546) is alumane;methyl 2-butanoyl-3-oxohexanoate.
What is the SMILES notation for alumane;methyl 2-butanoyl-3-oxohexanoate?
The canonical SMILES for alumane;methyl 2-butanoyl-3-oxohexanoate is CCCC(=O)C(C(=O)CCC)C(=O)OC.[AlH3].
What is the InChIKey of alumane;methyl 2-butanoyl-3-oxohexanoate?
The InChIKey is QIGSDISCMYBUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4.Al.3H/c1-4-6-8(12)10(11(14)15-3)9(13)7-5-2;;;;/h10H,4-7H2,1-3H3;;;;.
What are the key properties of alumane;methyl 2-butanoyl-3-oxohexanoate?
alumane;methyl 2-butanoyl-3-oxohexanoate has a molecular weight of 244.27 g/mol, XLogP of 0.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;methyl 2-butanoyl-3-oxohexanoate is sourced from PubChem (CID 173089546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).