CID 87233794

C13H23AlO7 — CID 87233794

IUPAC—
SMILESCCOC(=O)CC(C)=O.CCOC(=O)CC(C)=O.CO[Al]
InChIInChI=1S/2C6H10O3.CH3O.Al/c2*1-3-9-6(8)4-5(2)7;1-2;/h2*3-4H2,1-2H3;1H3;/q;;-1;+1
InChIKeyIEMXOPAKDIOUEX-UHFFFAOYSA-N
MW318.30 g/mol
LogP0.77
Rot. Bonds6

About CID 87233794

CID 87233794 (PubChem CID 87233794) has the molecular formula C13H23AlO7 and a molecular weight of 318.30 g/mol.

Molecular Properties

Compound NameCID 87233794
PubChem CID87233794
Molecular FormulaC13H23AlO7
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Name—
SMILESCCOC(=O)CC(C)=O.CCOC(=O)CC(C)=O.CO[Al]
InChIInChI=1S/2C6H10O3.CH3O.Al/c2*1-3-9-6(8)4-5(2)7;1-2;/h2*3-4H2,1-2H3;1H3;/q;;-1;+1
InChIKeyIEMXOPAKDIOUEX-UHFFFAOYSA-N
XLogP0.77
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 87233794?
The IUPAC name of CID 87233794 (CID 87233794) is not available.
What is the SMILES notation for CID 87233794?
The canonical SMILES for CID 87233794 is CCOC(=O)CC(C)=O.CCOC(=O)CC(C)=O.CO[Al].
What is the InChIKey of CID 87233794?
The InChIKey is IEMXOPAKDIOUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10O3.CH3O.Al/c2*1-3-9-6(8)4-5(2)7;1-2;/h2*3-4H2,1-2H3;1H3;/q;;-1;+1.
What are the key properties of CID 87233794?
CID 87233794 has a molecular weight of 318.30 g/mol, XLogP of 0.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87233794 is sourced from PubChem (CID 87233794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).