2-(4-iodo-2-oxo-7-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid

C18H15IO3 — CID 91409133

IUPAC2-(4-iodo-2-oxo-7-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid
SMILESCC(C(=O)O)c1ccc(I)c2c1CCc1ccccc1C2=O
InChIInChI=1S/C18H15IO3/c1-10(18(21)22)12-8-9-15(19)16-14(12)7-6-11-4-2-3-5-13(11)17(16)20/h2-5,8-10H,6-7H2,1H3,(H,21,22)
InChIKeyCHNVYTZDOBUEAT-UHFFFAOYSA-N
MW406.22 g/mol
LogP3.81
Rot. Bonds2

About 2-(4-iodo-2-oxo-7-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid

2-(4-iodo-2-oxo-7-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid (PubChem CID 91409133) has the molecular formula C18H15IO3 and a molecular weight of 406.22 g/mol. Its IUPAC name is 2-(4-iodo-2-oxo-7-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-iodo-2-oxo-7-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid
PubChem CID91409133
Molecular FormulaC18H15IO3
Molecular Weight406.22 g/mol
Exact Mass406.01
IUPAC Name2-(4-iodo-2-oxo-7-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid
SMILESCC(C(=O)O)c1ccc(I)c2c1CCc1ccccc1C2=O
InChIInChI=1S/C18H15IO3/c1-10(18(21)22)12-8-9-15(19)16-14(12)7-6-11-4-2-3-5-13(11)17(16)20/h2-5,8-10H,6-7H2,1H3,(H,21,22)
InChIKeyCHNVYTZDOBUEAT-UHFFFAOYSA-N
XLogP3.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 53.81
H-Bond Donors ≤ 51
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 2-(4-iodo-2-oxo-7-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid?
The IUPAC name of 2-(4-iodo-2-oxo-7-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid (CID 91409133) is 2-(4-iodo-2-oxo-7-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid.
What is the SMILES notation for 2-(4-iodo-2-oxo-7-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid?
The canonical SMILES for 2-(4-iodo-2-oxo-7-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid is CC(C(=O)O)c1ccc(I)c2c1CCc1ccccc1C2=O.
What is the InChIKey of 2-(4-iodo-2-oxo-7-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid?
The InChIKey is CHNVYTZDOBUEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15IO3/c1-10(18(21)22)12-8-9-15(19)16-14(12)7-6-11-4-2-3-5-13(11)17(16)20/h2-5,8-10H,6-7H2,1H3,(H,21,22).
What are the key properties of 2-(4-iodo-2-oxo-7-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid?
2-(4-iodo-2-oxo-7-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid has a molecular weight of 406.22 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodo-2-oxo-7-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid is sourced from PubChem (CID 91409133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).