alumane;propan-2-yl 3-oxo-2-propan-2-yloxybutanoate

C10H21AlO4 — CID 174502604

IUPACalumane;propan-2-yl 3-oxo-2-propan-2-yloxybutanoate
SMILESCC(=O)C(OC(C)C)C(=O)OC(C)C.[AlH3]
InChIInChI=1S/C10H18O4.Al.3H/c1-6(2)13-9(8(5)11)10(12)14-7(3)4;;;;/h6-7,9H,1-5H3;;;;
InChIKeyIECSHJPHTYOOFR-UHFFFAOYSA-N
MW232.26 g/mol
LogP0.14
Rot. Bonds5

About alumane;propan-2-yl 3-oxo-2-propan-2-yloxybutanoate

alumane;propan-2-yl 3-oxo-2-propan-2-yloxybutanoate (PubChem CID 174502604) has the molecular formula C10H21AlO4 and a molecular weight of 232.26 g/mol. Its IUPAC name is alumane;propan-2-yl 3-oxo-2-propan-2-yloxybutanoate.

Molecular Properties

Compound Namealumane;propan-2-yl 3-oxo-2-propan-2-yloxybutanoate
PubChem CID174502604
Molecular FormulaC10H21AlO4
Molecular Weight232.26 g/mol
Exact Mass232.13
IUPAC Namealumane;propan-2-yl 3-oxo-2-propan-2-yloxybutanoate
SMILESCC(=O)C(OC(C)C)C(=O)OC(C)C.[AlH3]
InChIInChI=1S/C10H18O4.Al.3H/c1-6(2)13-9(8(5)11)10(12)14-7(3)4;;;;/h6-7,9H,1-5H3;;;;
InChIKeyIECSHJPHTYOOFR-UHFFFAOYSA-N
XLogP0.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 50.14
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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Frequently Asked Questions

What is the IUPAC name of alumane;propan-2-yl 3-oxo-2-propan-2-yloxybutanoate?
The IUPAC name of alumane;propan-2-yl 3-oxo-2-propan-2-yloxybutanoate (CID 174502604) is alumane;propan-2-yl 3-oxo-2-propan-2-yloxybutanoate.
What is the SMILES notation for alumane;propan-2-yl 3-oxo-2-propan-2-yloxybutanoate?
The canonical SMILES for alumane;propan-2-yl 3-oxo-2-propan-2-yloxybutanoate is CC(=O)C(OC(C)C)C(=O)OC(C)C.[AlH3].
What is the InChIKey of alumane;propan-2-yl 3-oxo-2-propan-2-yloxybutanoate?
The InChIKey is IECSHJPHTYOOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4.Al.3H/c1-6(2)13-9(8(5)11)10(12)14-7(3)4;;;;/h6-7,9H,1-5H3;;;;.
What are the key properties of alumane;propan-2-yl 3-oxo-2-propan-2-yloxybutanoate?
alumane;propan-2-yl 3-oxo-2-propan-2-yloxybutanoate has a molecular weight of 232.26 g/mol, XLogP of 0.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;propan-2-yl 3-oxo-2-propan-2-yloxybutanoate is sourced from PubChem (CID 174502604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).