acetyl 3-hydroxy-2-oxohexanoate;alumane

C8H15AlO5 — CID 174378337

IUPACacetyl 3-hydroxy-2-oxohexanoate;alumane
SMILESCCCC(O)C(=O)C(=O)OC(C)=O.[AlH3]
InChIInChI=1S/C8H12O5.Al.3H/c1-3-4-6(10)7(11)8(12)13-5(2)9;;;;/h6,10H,3-4H2,1-2H3;;;;
InChIKeyVCNCVTXJSVPYLW-UHFFFAOYSA-N
MW218.18 g/mol
LogP-1.38
Rot. Bonds4

About acetyl 3-hydroxy-2-oxohexanoate;alumane

acetyl 3-hydroxy-2-oxohexanoate;alumane (PubChem CID 174378337) has the molecular formula C8H15AlO5 and a molecular weight of 218.18 g/mol. Its IUPAC name is acetyl 3-hydroxy-2-oxohexanoate;alumane.

Molecular Properties

Compound Nameacetyl 3-hydroxy-2-oxohexanoate;alumane
PubChem CID174378337
Molecular FormulaC8H15AlO5
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Nameacetyl 3-hydroxy-2-oxohexanoate;alumane
SMILESCCCC(O)C(=O)C(=O)OC(C)=O.[AlH3]
InChIInChI=1S/C8H12O5.Al.3H/c1-3-4-6(10)7(11)8(12)13-5(2)9;;;;/h6,10H,3-4H2,1-2H3;;;;
InChIKeyVCNCVTXJSVPYLW-UHFFFAOYSA-N
XLogP-1.38
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-2-methylhept-1-en-3-one
CID 103454011
3-hydroxy-2-oxohexanoic acid
CID 15110558
acetyl 3-methyl-2-oxobutanoate
CID 154209478
3-hydroxyhexan-2-one
CID 15525237
(2R)-1,2,5-trihydroxyoctane-3,4-dione
CID 123622046
acetyl 3-chloro-2-oxopentanoate
CID 175241651
acetyl 2-acetyl-3-hydroxyhexanoate
CID 174800593
2-methylprop-2-enoyl 2-hydroxypentanoate
CID 175550254
alumane;diacetyl oxalate
CID 173325871
(6-hydroxy-5-oxononan-4-yl) acetate
CID 14791587
acetyl 3-butoxy-2,4-dioxopentanoate
CID 174421804
methyl 2-hydroxypentanoate
CID 543619

Frequently Asked Questions

What is the IUPAC name of acetyl 3-hydroxy-2-oxohexanoate;alumane?
The IUPAC name of acetyl 3-hydroxy-2-oxohexanoate;alumane (CID 174378337) is acetyl 3-hydroxy-2-oxohexanoate;alumane.
What is the SMILES notation for acetyl 3-hydroxy-2-oxohexanoate;alumane?
The canonical SMILES for acetyl 3-hydroxy-2-oxohexanoate;alumane is CCCC(O)C(=O)C(=O)OC(C)=O.[AlH3].
What is the InChIKey of acetyl 3-hydroxy-2-oxohexanoate;alumane?
The InChIKey is VCNCVTXJSVPYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5.Al.3H/c1-3-4-6(10)7(11)8(12)13-5(2)9;;;;/h6,10H,3-4H2,1-2H3;;;;.
What are the key properties of acetyl 3-hydroxy-2-oxohexanoate;alumane?
acetyl 3-hydroxy-2-oxohexanoate;alumane has a molecular weight of 218.18 g/mol, XLogP of -1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 3-hydroxy-2-oxohexanoate;alumane is sourced from PubChem (CID 174378337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).