CID 174739089

C16H14AlO3 — CID 174739089

IUPAC—
SMILESCCc1ccccc1C(=O)OC(=O)c1ccccc1.[Al]
InChIInChI=1S/C16H14O3.Al/c1-2-12-8-6-7-11-14(12)16(18)19-15(17)13-9-4-3-5-10-13;/h3-11H,2H2,1H3;
InChIKeyCBQLVTXYRBZIIX-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.87
Rot. Bonds3

About CID 174739089

CID 174739089 (PubChem CID 174739089) has the molecular formula C16H14AlO3 and a molecular weight of 281.27 g/mol.

Molecular Properties

Compound NameCID 174739089
PubChem CID174739089
Molecular FormulaC16H14AlO3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name—
SMILESCCc1ccccc1C(=O)OC(=O)c1ccccc1.[Al]
InChIInChI=1S/C16H14O3.Al/c1-2-12-8-6-7-11-14(12)16(18)19-15(17)13-9-4-3-5-10-13;/h3-11H,2H2,1H3;
InChIKeyCBQLVTXYRBZIIX-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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sodium;(2-ethylphenyl)-phenylmethanone;hydride
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bis(2-butylbenzoyl) benzene-1,2-dicarboxylate
CID 87505801
4-[2-(4-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid
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5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid
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Frequently Asked Questions

What is the IUPAC name of CID 174739089?
The IUPAC name of CID 174739089 (CID 174739089) is not available.
What is the SMILES notation for CID 174739089?
The canonical SMILES for CID 174739089 is CCc1ccccc1C(=O)OC(=O)c1ccccc1.[Al].
What is the InChIKey of CID 174739089?
The InChIKey is CBQLVTXYRBZIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3.Al/c1-2-12-8-6-7-11-14(12)16(18)19-15(17)13-9-4-3-5-10-13;/h3-11H,2H2,1H3;.
What are the key properties of CID 174739089?
CID 174739089 has a molecular weight of 281.27 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174739089 is sourced from PubChem (CID 174739089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).