CID 87196642

C14H21AlO9 — CID 87196642

IUPAC—
SMILESCC(=O)CC(=O)C(=O)O.CC(=O)CC(=O)C(=O)O.CCCCO[Al]
InChIInChI=1S/2C5H6O4.C4H9O.Al/c2*1-3(6)2-4(7)5(8)9;1-2-3-4-5;/h2*2H2,1H3,(H,8,9);2-4H2,1H3;/q;;-1;+1
InChIKeyBFPRLLZSHWFRLS-UHFFFAOYSA-N
MW360.30 g/mol
LogP0.12
Rot. Bonds9

About CID 87196642

CID 87196642 (PubChem CID 87196642) has the molecular formula C14H21AlO9 and a molecular weight of 360.30 g/mol.

Molecular Properties

Compound NameCID 87196642
PubChem CID87196642
Molecular FormulaC14H21AlO9
Molecular Weight360.30 g/mol
Exact Mass360.10
IUPAC Name—
SMILESCC(=O)CC(=O)C(=O)O.CC(=O)CC(=O)C(=O)O.CCCCO[Al]
InChIInChI=1S/2C5H6O4.C4H9O.Al/c2*1-3(6)2-4(7)5(8)9;1-2-3-4-5;/h2*2H2,1H3,(H,8,9);2-4H2,1H3;/q;;-1;+1
InChIKeyBFPRLLZSHWFRLS-UHFFFAOYSA-N
XLogP0.12
TPSA152.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of CID 87196642?
The IUPAC name of CID 87196642 (CID 87196642) is not available.
What is the SMILES notation for CID 87196642?
The canonical SMILES for CID 87196642 is CC(=O)CC(=O)C(=O)O.CC(=O)CC(=O)C(=O)O.CCCCO[Al].
What is the InChIKey of CID 87196642?
The InChIKey is BFPRLLZSHWFRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H6O4.C4H9O.Al/c2*1-3(6)2-4(7)5(8)9;1-2-3-4-5;/h2*2H2,1H3,(H,8,9);2-4H2,1H3;/q;;-1;+1.
What are the key properties of CID 87196642?
CID 87196642 has a molecular weight of 360.30 g/mol, XLogP of 0.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87196642 is sourced from PubChem (CID 87196642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).