CID 6332799

C11H12O3Tl — CID 6332799

IUPAC—
SMILESCCOC(=O)CC(=O)c1ccccc1.[Tl]
InChIInChI=1S/C11H12O3.Tl/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9;/h3-7H,2,8H2,1H3;
InChIKeyVZDRCKVNMBKOSD-UHFFFAOYSA-N
MW396.60 g/mol
LogP1.44
Rot. Bonds4

About CID 6332799

CID 6332799 (PubChem CID 6332799) has the molecular formula C11H12O3Tl and a molecular weight of 396.60 g/mol.

Molecular Properties

Compound NameCID 6332799
PubChem CID6332799
Molecular FormulaC11H12O3Tl
Molecular Weight396.60 g/mol
Exact Mass397.05
IUPAC Name—
SMILESCCOC(=O)CC(=O)c1ccccc1.[Tl]
InChIInChI=1S/C11H12O3.Tl/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9;/h3-7H,2,8H2,1H3;
InChIKeyVZDRCKVNMBKOSD-UHFFFAOYSA-N
XLogP1.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 51.44
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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ethyl 3-[3-[methyl(phenyl)carbamoyl]phenyl]-3-oxopropanoate
CID 176980542
ethyl 3-[4-(hydroxymethoxy)phenyl]-3-oxopropanoate
CID 163297942
phenacyloxymethyl 3-(4-methylphenyl)-3-oxopropanoate
CID 175385549
ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoate
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ethyl 4,4-dicyano-3-phenylbut-3-enoate
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ethyl 3-oxo-3-(4-propoxyphenyl)propanoate
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Frequently Asked Questions

What is the IUPAC name of CID 6332799?
The IUPAC name of CID 6332799 (CID 6332799) is not available.
What is the SMILES notation for CID 6332799?
The canonical SMILES for CID 6332799 is CCOC(=O)CC(=O)c1ccccc1.[Tl].
What is the InChIKey of CID 6332799?
The InChIKey is VZDRCKVNMBKOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3.Tl/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9;/h3-7H,2,8H2,1H3;.
What are the key properties of CID 6332799?
CID 6332799 has a molecular weight of 396.60 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6332799 is sourced from PubChem (CID 6332799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).