CID 87196528

C16H29AlO7 — CID 87196528

IUPAC—
SMILESCC(C)CO[Al].CCC(C(C)=O)C(=O)O.CCC(C(C)=O)C(=O)O
InChIInChI=1S/2C6H10O3.C4H9O.Al/c2*1-3-5(4(2)7)6(8)9;1-4(2)3-5;/h2*5H,3H2,1-2H3,(H,8,9);4H,3H2,1-2H3;/q;;-1;+1
InChIKeyFRGJVILWZMTFKR-UHFFFAOYSA-N
MW360.38 g/mol
LogP2.11
Rot. Bonds8

About CID 87196528

CID 87196528 (PubChem CID 87196528) has the molecular formula C16H29AlO7 and a molecular weight of 360.38 g/mol.

Molecular Properties

Compound NameCID 87196528
PubChem CID87196528
Molecular FormulaC16H29AlO7
Molecular Weight360.38 g/mol
Exact Mass360.17
IUPAC Name—
SMILESCC(C)CO[Al].CCC(C(C)=O)C(=O)O.CCC(C(C)=O)C(=O)O
InChIInChI=1S/2C6H10O3.C4H9O.Al/c2*1-3-5(4(2)7)6(8)9;1-4(2)3-5;/h2*5H,3H2,1-2H3,(H,8,9);4H,3H2,1-2H3;/q;;-1;+1
InChIKeyFRGJVILWZMTFKR-UHFFFAOYSA-N
XLogP2.11
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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

What is the IUPAC name of CID 87196528?
The IUPAC name of CID 87196528 (CID 87196528) is not available.
What is the SMILES notation for CID 87196528?
The canonical SMILES for CID 87196528 is CC(C)CO[Al].CCC(C(C)=O)C(=O)O.CCC(C(C)=O)C(=O)O.
What is the InChIKey of CID 87196528?
The InChIKey is FRGJVILWZMTFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10O3.C4H9O.Al/c2*1-3-5(4(2)7)6(8)9;1-4(2)3-5;/h2*5H,3H2,1-2H3,(H,8,9);4H,3H2,1-2H3;/q;;-1;+1.
What are the key properties of CID 87196528?
CID 87196528 has a molecular weight of 360.38 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87196528 is sourced from PubChem (CID 87196528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).