alumane;butan-1-ol;methyl 3-oxobutanoate

C9H21AlO4 — CID 174784278

IUPACalumane;butan-1-ol;methyl 3-oxobutanoate
SMILESCCCCO.COC(=O)CC(C)=O.[AlH3]
InChIInChI=1S/C5H8O3.C4H10O.Al.3H/c1-4(6)3-5(7)8-2;1-2-3-4-5;;;;/h3H2,1-2H3;5H,2-4H2,1H3;;;;
InChIKeyZFGVAJOJZHBGFG-UHFFFAOYSA-N
MW220.24 g/mol
LogP-0.27
Rot. Bonds4

About alumane;butan-1-ol;methyl 3-oxobutanoate

alumane;butan-1-ol;methyl 3-oxobutanoate (PubChem CID 174784278) has the molecular formula C9H21AlO4 and a molecular weight of 220.24 g/mol. Its IUPAC name is alumane;butan-1-ol;methyl 3-oxobutanoate.

Molecular Properties

Compound Namealumane;butan-1-ol;methyl 3-oxobutanoate
PubChem CID174784278
Molecular FormulaC9H21AlO4
Molecular Weight220.24 g/mol
Exact Mass220.13
IUPAC Namealumane;butan-1-ol;methyl 3-oxobutanoate
SMILESCCCCO.COC(=O)CC(C)=O.[AlH3]
InChIInChI=1S/C5H8O3.C4H10O.Al.3H/c1-4(6)3-5(7)8-2;1-2-3-4-5;;;;/h3H2,1-2H3;5H,2-4H2,1H3;;;;
InChIKeyZFGVAJOJZHBGFG-UHFFFAOYSA-N
XLogP-0.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butan-1-ol;pentane-2,4-dione
CID 172713132
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butan-1-ol;pentane-2,4-dione;zirconium
CID 157243512
CID 172760784
CID 172760784
barium(2+);hydride;methyl 3-oxobutanoate
CID 173421403
methanol;bis(methyl 3-oxobutanoate);titanium
CID 87237560
alumane;methyl 3-oxobutanoate;bis(propan-2-ol)
CID 174389281
methyl propanoate;octadecan-1-ol
CID 175193960
bis(butan-1-ol);hafnium;bis(propan-2-one)
CID 174752199
butan-1-ol;2,4-dioxopentanoic acid;zirconium
CID 174576253
butan-1-ol;hexan-2-one
CID 20532115
diethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate
CID 162260175

Frequently Asked Questions

What is the IUPAC name of alumane;butan-1-ol;methyl 3-oxobutanoate?
The IUPAC name of alumane;butan-1-ol;methyl 3-oxobutanoate (CID 174784278) is alumane;butan-1-ol;methyl 3-oxobutanoate.
What is the SMILES notation for alumane;butan-1-ol;methyl 3-oxobutanoate?
The canonical SMILES for alumane;butan-1-ol;methyl 3-oxobutanoate is CCCCO.COC(=O)CC(C)=O.[AlH3].
What is the InChIKey of alumane;butan-1-ol;methyl 3-oxobutanoate?
The InChIKey is ZFGVAJOJZHBGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3.C4H10O.Al.3H/c1-4(6)3-5(7)8-2;1-2-3-4-5;;;;/h3H2,1-2H3;5H,2-4H2,1H3;;;;.
What are the key properties of alumane;butan-1-ol;methyl 3-oxobutanoate?
alumane;butan-1-ol;methyl 3-oxobutanoate has a molecular weight of 220.24 g/mol, XLogP of -0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;butan-1-ol;methyl 3-oxobutanoate is sourced from PubChem (CID 174784278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).