Tyropanoate

C15H18I3NNaO3 — CID 131884085

IUPAC—
SMILESCCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I.[Na]
InChIInChI=1S/C15H18I3NO3.Na/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22;/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22);
InChIKeySOYYVBSRTOFMPV-UHFFFAOYSA-N
MW664.01 g/mol
LogP4.51
Rot. Bonds7

About Tyropanoate

Tyropanoate (PubChem CID 131884085) has the molecular formula C15H18I3NNaO3 and a molecular weight of 664.01 g/mol.

Molecular Properties

Compound NameTyropanoate
PubChem CID131884085
Molecular FormulaC15H18I3NNaO3
Molecular Weight664.01 g/mol
Exact Mass663.83
IUPAC Name—
SMILESCCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I.[Na]
InChIInChI=1S/C15H18I3NO3.Na/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22;/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22);
InChIKeySOYYVBSRTOFMPV-UHFFFAOYSA-N
XLogP4.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.01
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Tyropanoate?
The IUPAC name of Tyropanoate (CID 131884085) is not available.
What is the SMILES notation for Tyropanoate?
The canonical SMILES for Tyropanoate is CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I.[Na].
What is the InChIKey of Tyropanoate?
The InChIKey is SOYYVBSRTOFMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18I3NO3.Na/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22;/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22);.
What are the key properties of Tyropanoate?
Tyropanoate has a molecular weight of 664.01 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Tyropanoate is sourced from PubChem (CID 131884085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).