CID 87196635

C11H15AlO9 — CID 87196635

IUPAC—
SMILESCC(=O)CC(=O)C(=O)O.CC(=O)CC(=O)C(=O)O.CO[Al]
InChIInChI=1S/2C5H6O4.CH3O.Al/c2*1-3(6)2-4(7)5(8)9;1-2;/h2*2H2,1H3,(H,8,9);1H3;/q;;-1;+1
InChIKeyGUYGQJQCJNCBGV-UHFFFAOYSA-N
MW318.21 g/mol
LogP-1.05
Rot. Bonds6

About CID 87196635

CID 87196635 (PubChem CID 87196635) has the molecular formula C11H15AlO9 and a molecular weight of 318.21 g/mol.

Molecular Properties

Compound NameCID 87196635
PubChem CID87196635
Molecular FormulaC11H15AlO9
Molecular Weight318.21 g/mol
Exact Mass318.05
IUPAC Name—
SMILESCC(=O)CC(=O)C(=O)O.CC(=O)CC(=O)C(=O)O.CO[Al]
InChIInChI=1S/2C5H6O4.CH3O.Al/c2*1-3(6)2-4(7)5(8)9;1-2;/h2*2H2,1H3,(H,8,9);1H3;/q;;-1;+1
InChIKeyGUYGQJQCJNCBGV-UHFFFAOYSA-N
XLogP-1.05
TPSA152.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 166064531
CID 87196642
CID 87196642
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CID 174769229
butan-1-ol;2,4-dioxopentanoic acid;zirconium
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CID 87233794
CID 87233794
pentane-2,4-dione;propan-2-one;ruthenium
CID 175213221
Lithium pentane-2,4-dione
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Frequently Asked Questions

What is the IUPAC name of CID 87196635?
The IUPAC name of CID 87196635 (CID 87196635) is not available.
What is the SMILES notation for CID 87196635?
The canonical SMILES for CID 87196635 is CC(=O)CC(=O)C(=O)O.CC(=O)CC(=O)C(=O)O.CO[Al].
What is the InChIKey of CID 87196635?
The InChIKey is GUYGQJQCJNCBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H6O4.CH3O.Al/c2*1-3(6)2-4(7)5(8)9;1-2;/h2*2H2,1H3,(H,8,9);1H3;/q;;-1;+1.
What are the key properties of CID 87196635?
CID 87196635 has a molecular weight of 318.21 g/mol, XLogP of -1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87196635 is sourced from PubChem (CID 87196635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).