CID 173002358

C12H24AlO5 — CID 173002358

IUPAC—
SMILESCC(C)O[Al]OC(C)C.CCC(C(C)=O)C(=O)O
InChIInChI=1S/C6H10O3.2C3H7O.Al/c1-3-5(4(2)7)6(8)9;2*1-3(2)4;/h5H,3H2,1-2H3,(H,8,9);2*3H,1-2H3;/q;2*-1;+2
InChIKeyAPAQXQQGGJOJIM-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.06
Rot. Bonds7

About CID 173002358

CID 173002358 (PubChem CID 173002358) has the molecular formula C12H24AlO5 and a molecular weight of 275.30 g/mol.

Molecular Properties

Compound NameCID 173002358
PubChem CID173002358
Molecular FormulaC12H24AlO5
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Name—
SMILESCC(C)O[Al]OC(C)C.CCC(C(C)=O)C(=O)O
InChIInChI=1S/C6H10O3.2C3H7O.Al/c1-3-5(4(2)7)6(8)9;2*1-3(2)4;/h5H,3H2,1-2H3,(H,8,9);2*3H,1-2H3;/q;2*-1;+2
InChIKeyAPAQXQQGGJOJIM-UHFFFAOYSA-N
XLogP2.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.06
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

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2-(cyclopropylmethyl)-3-oxobutanoic acid
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CID 87856931
potassium;sodium;2-ethylpropanedioic acid;hydride
CID 174967911
chloromethyl 2-ethyl-3-oxobutanoate
CID 174900145
tris(2-ethyl-3-oxobutanoate);propan-2-ol;zirconium(3+)
CID 172999441
bis(2-ethyl-3-oxobutanoate);bis(propan-2-ol);zirconium(2+)
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Frequently Asked Questions

What is the IUPAC name of CID 173002358?
The IUPAC name of CID 173002358 (CID 173002358) is not available.
What is the SMILES notation for CID 173002358?
The canonical SMILES for CID 173002358 is CC(C)O[Al]OC(C)C.CCC(C(C)=O)C(=O)O.
What is the InChIKey of CID 173002358?
The InChIKey is APAQXQQGGJOJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.2C3H7O.Al/c1-3-5(4(2)7)6(8)9;2*1-3(2)4;/h5H,3H2,1-2H3,(H,8,9);2*3H,1-2H3;/q;2*-1;+2.
What are the key properties of CID 173002358?
CID 173002358 has a molecular weight of 275.30 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173002358 is sourced from PubChem (CID 173002358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).