CID 87856931

C13H24AlO5 — CID 87856931

IUPAC—
SMILESC=CCOC(=O)CC(C)=O.CC(C)O[Al]OC(C)C
InChIInChI=1S/C7H10O3.2C3H7O.Al/c1-3-4-10-7(9)5-6(2)8;2*1-3(2)4;/h3H,1,4-5H2,2H3;2*3H,1-2H3;/q;2*-1;+2
InChIKeyBASGBARSRJBBEG-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.07
Rot. Bonds8

About CID 87856931

CID 87856931 (PubChem CID 87856931) has the molecular formula C13H24AlO5 and a molecular weight of 287.31 g/mol.

Molecular Properties

Compound NameCID 87856931
PubChem CID87856931
Molecular FormulaC13H24AlO5
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name—
SMILESC=CCOC(=O)CC(C)=O.CC(C)O[Al]OC(C)C
InChIInChI=1S/C7H10O3.2C3H7O.Al/c1-3-4-10-7(9)5-6(2)8;2*1-3(2)4;/h3H,1,4-5H2,2H3;2*3H,1-2H3;/q;2*-1;+2
InChIKeyBASGBARSRJBBEG-UHFFFAOYSA-N
XLogP2.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 87856931?
The IUPAC name of CID 87856931 (CID 87856931) is not available.
What is the SMILES notation for CID 87856931?
The canonical SMILES for CID 87856931 is C=CCOC(=O)CC(C)=O.CC(C)O[Al]OC(C)C.
What is the InChIKey of CID 87856931?
The InChIKey is BASGBARSRJBBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.2C3H7O.Al/c1-3-4-10-7(9)5-6(2)8;2*1-3(2)4;/h3H,1,4-5H2,2H3;2*3H,1-2H3;/q;2*-1;+2.
What are the key properties of CID 87856931?
CID 87856931 has a molecular weight of 287.31 g/mol, XLogP of 2.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87856931 is sourced from PubChem (CID 87856931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).