CID 134888657

C15H15O10Tl — CID 134888657

IUPAC—
SMILESCOC(=O)[C]1C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=C1C(=O)OC.[Tl]
InChIInChI=1S/C15H15O10.Tl/c1-21-11(16)6-7(12(17)22-2)9(14(19)24-4)10(15(20)25-5)8(6)13(18)23-3;/h1-5H3;
InChIKeyXBBIXEHWMYITDK-UHFFFAOYSA-N
MW559.66 g/mol
LogP-1.35
Rot. Bonds5

About CID 134888657

CID 134888657 (PubChem CID 134888657) has the molecular formula C15H15O10Tl and a molecular weight of 559.66 g/mol.

Molecular Properties

Compound NameCID 134888657
PubChem CID134888657
Molecular FormulaC15H15O10Tl
Molecular Weight559.66 g/mol
Exact Mass560.04
IUPAC Name—
SMILESCOC(=O)[C]1C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=C1C(=O)OC.[Tl]
InChIInChI=1S/C15H15O10.Tl/c1-21-11(16)6-7(12(17)22-2)9(14(19)24-4)10(15(20)25-5)8(6)13(18)23-3;/h1-5H3;
InChIKeyXBBIXEHWMYITDK-UHFFFAOYSA-N
XLogP-1.35
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.66
LogP ≤ 5-1.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134888657?
The IUPAC name of CID 134888657 (CID 134888657) is not available.
What is the SMILES notation for CID 134888657?
The canonical SMILES for CID 134888657 is COC(=O)[C]1C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=C1C(=O)OC.[Tl].
What is the InChIKey of CID 134888657?
The InChIKey is XBBIXEHWMYITDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15O10.Tl/c1-21-11(16)6-7(12(17)22-2)9(14(19)24-4)10(15(20)25-5)8(6)13(18)23-3;/h1-5H3;.
What are the key properties of CID 134888657?
CID 134888657 has a molecular weight of 559.66 g/mol, XLogP of -1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134888657 is sourced from PubChem (CID 134888657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).