CID 59042173

C12H18AlO6 — CID 59042173

IUPAC—
SMILESCCOC(=O)/C=C(/C)O[Al]O/C(C)=C\C(=O)OCC
InChIInChI=1S/2C6H10O3.Al/c2*1-3-9-6(8)4-5(2)7;/h2*4,7H,3H2,1-2H3;/q;;+2/p-2/b2*5-4-;
InChIKeyGXOFJRCBCNVEID-SJGYQHGCSA-L
MW285.25 g/mol
LogP1.49
Rot. Bonds8

About CID 59042173

CID 59042173 (PubChem CID 59042173) has the molecular formula C12H18AlO6 and a molecular weight of 285.25 g/mol.

Molecular Properties

Compound NameCID 59042173
PubChem CID59042173
Molecular FormulaC12H18AlO6
Molecular Weight285.25 g/mol
Exact Mass285.09
IUPAC Name—
SMILESCCOC(=O)/C=C(/C)O[Al]O/C(C)=C\C(=O)OCC
InChIInChI=1S/2C6H10O3.Al/c2*1-3-9-6(8)4-5(2)7;/h2*4,7H,3H2,1-2H3;/q;;+2/p-2/b2*5-4-;
InChIKeyGXOFJRCBCNVEID-SJGYQHGCSA-L
XLogP1.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 59042173?
The IUPAC name of CID 59042173 (CID 59042173) is not available.
What is the SMILES notation for CID 59042173?
The canonical SMILES for CID 59042173 is CCOC(=O)/C=C(/C)O[Al]O/C(C)=C\C(=O)OCC.
What is the InChIKey of CID 59042173?
The InChIKey is GXOFJRCBCNVEID-SJGYQHGCSA-L. The full InChI is InChI=1S/2C6H10O3.Al/c2*1-3-9-6(8)4-5(2)7;/h2*4,7H,3H2,1-2H3;/q;;+2/p-2/b2*5-4-;.
What are the key properties of CID 59042173?
CID 59042173 has a molecular weight of 285.25 g/mol, XLogP of 1.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59042173 is sourced from PubChem (CID 59042173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).