CID 59098785

C17H15AlO4 — CID 59098785

IUPAC—
SMILESCOc1ccc(C(=O)/C=C(\O[Al])c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H16O4.Al/c1-20-14-7-3-12(4-8-14)16(18)11-17(19)13-5-9-15(21-2)10-6-13;/h3-11,18H,1-2H3;/q;+1/p-1/b16-11-;
InChIKeyXRFJALFXDIPEFC-MWVRIADDSA-M
MW310.29 g/mol
LogP3.03
Rot. Bonds6

About CID 59098785

CID 59098785 (PubChem CID 59098785) has the molecular formula C17H15AlO4 and a molecular weight of 310.29 g/mol.

Molecular Properties

Compound NameCID 59098785
PubChem CID59098785
Molecular FormulaC17H15AlO4
Molecular Weight310.29 g/mol
Exact Mass310.08
IUPAC Name—
SMILESCOc1ccc(C(=O)/C=C(\O[Al])c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H16O4.Al/c1-20-14-7-3-12(4-8-14)16(18)11-17(19)13-5-9-15(21-2)10-6-13;/h3-11,18H,1-2H3;/q;+1/p-1/b16-11-;
InChIKeyXRFJALFXDIPEFC-MWVRIADDSA-M
XLogP3.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 59098785?
The IUPAC name of CID 59098785 (CID 59098785) is not available.
What is the SMILES notation for CID 59098785?
The canonical SMILES for CID 59098785 is COc1ccc(C(=O)/C=C(\O[Al])c2ccc(OC)cc2)cc1.
What is the InChIKey of CID 59098785?
The InChIKey is XRFJALFXDIPEFC-MWVRIADDSA-M. The full InChI is InChI=1S/C17H16O4.Al/c1-20-14-7-3-12(4-8-14)16(18)11-17(19)13-5-9-15(21-2)10-6-13;/h3-11,18H,1-2H3;/q;+1/p-1/b16-11-;.
What are the key properties of CID 59098785?
CID 59098785 has a molecular weight of 310.29 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59098785 is sourced from PubChem (CID 59098785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).