tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dicarboxylic acid

C18H16O4 — CID 4072199

IUPACtricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dicarboxylic acid
SMILESO=C(O)c1cc2ccc1CCc1ccc(cc1C(=O)O)CC2
InChIInChI=1S/C18H16O4/c19-17(20)15-9-11-1-2-12-4-6-14(16(10-12)18(21)22)8-7-13(15)5-3-11/h3-6,9-10H,1-2,7-8H2,(H,19,20)(H,21,22)
InChIKeyJNUYMWWPGJJPEY-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.97
Rot. Bonds2

About tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dicarboxylic acid

tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dicarboxylic acid (PubChem CID 4072199) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dicarboxylic acid.

Molecular Properties

Compound Nametricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dicarboxylic acid
PubChem CID4072199
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Nametricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dicarboxylic acid
SMILESO=C(O)c1cc2ccc1CCc1ccc(cc1C(=O)O)CC2
InChIInChI=1S/C18H16O4/c19-17(20)15-9-11-1-2-12-4-6-14(16(10-12)18(21)22)8-7-13(15)5-3-11/h3-6,9-10H,1-2,7-8H2,(H,19,20)(H,21,22)
InChIKeyJNUYMWWPGJJPEY-UHFFFAOYSA-N
XLogP2.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dicarboxylic acid?
The IUPAC name of tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dicarboxylic acid (CID 4072199) is tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dicarboxylic acid.
What is the SMILES notation for tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dicarboxylic acid?
The canonical SMILES for tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dicarboxylic acid is O=C(O)c1cc2ccc1CCc1ccc(cc1C(=O)O)CC2.
What is the InChIKey of tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dicarboxylic acid?
The InChIKey is JNUYMWWPGJJPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c19-17(20)15-9-11-1-2-12-4-6-14(16(10-12)18(21)22)8-7-13(15)5-3-11/h3-6,9-10H,1-2,7-8H2,(H,19,20)(H,21,22).
What are the key properties of tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dicarboxylic acid?
tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dicarboxylic acid has a molecular weight of 296.32 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,12-dicarboxylic acid is sourced from PubChem (CID 4072199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).