alumane;ethyl 3-oxopropanoate

C5H11AlO3 — CID 173333802

IUPACalumane;ethyl 3-oxopropanoate
SMILESCCOC(=O)CC=O.[AlH3]
InChIInChI=1S/C5H8O3.Al.3H/c1-2-8-5(7)3-4-6;;;;/h4H,2-3H2,1H3;;;;
InChIKeyRWPLNBZBIDWXAR-UHFFFAOYSA-N
MW146.12 g/mol
LogP-1.05
Rot. Bonds3

About alumane;ethyl 3-oxopropanoate

alumane;ethyl 3-oxopropanoate (PubChem CID 173333802) has the molecular formula C5H11AlO3 and a molecular weight of 146.12 g/mol. Its IUPAC name is alumane;ethyl 3-oxopropanoate.

Molecular Properties

Compound Namealumane;ethyl 3-oxopropanoate
PubChem CID173333802
Molecular FormulaC5H11AlO3
Molecular Weight146.12 g/mol
Exact Mass146.05
IUPAC Namealumane;ethyl 3-oxopropanoate
SMILESCCOC(=O)CC=O.[AlH3]
InChIInChI=1S/C5H8O3.Al.3H/c1-2-8-5(7)3-4-6;;;;/h4H,2-3H2,1H3;;;;
InChIKeyRWPLNBZBIDWXAR-UHFFFAOYSA-N
XLogP-1.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.12
LogP ≤ 5-1.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 174389655
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ethyl (Z)-4-hydroxybut-3-enoate
CID 173168664
alumane;ethyl propanoate
CID 174257559
ethyl hept-3-enoate
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ethyl (E)-5-oxohex-3-enoate
CID 15568425
ethyl 2-methoxyimino-4-oxobutanoate
CID 87332904
3-methoxypropyl 3-oxopropanoate
CID 144975882
diethyl 2-methylpent-2-enedioate
CID 592902
ethyl hexa-3,5-dienoate
CID 54153384
ethyl (3Z,6Z)-nona-3,6-dienoate
CID 122667686
ethyl butanoate;formic acid
CID 160963123

Frequently Asked Questions

What is the IUPAC name of alumane;ethyl 3-oxopropanoate?
The IUPAC name of alumane;ethyl 3-oxopropanoate (CID 173333802) is alumane;ethyl 3-oxopropanoate.
What is the SMILES notation for alumane;ethyl 3-oxopropanoate?
The canonical SMILES for alumane;ethyl 3-oxopropanoate is CCOC(=O)CC=O.[AlH3].
What is the InChIKey of alumane;ethyl 3-oxopropanoate?
The InChIKey is RWPLNBZBIDWXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3.Al.3H/c1-2-8-5(7)3-4-6;;;;/h4H,2-3H2,1H3;;;;.
What are the key properties of alumane;ethyl 3-oxopropanoate?
alumane;ethyl 3-oxopropanoate has a molecular weight of 146.12 g/mol, XLogP of -1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;ethyl 3-oxopropanoate is sourced from PubChem (CID 173333802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).