1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,8-dicarboxylic acid

C12H12O4 — CID 139246444

IUPAC1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,8-dicarboxylic acid
SMILESCC12C=CC3(C(=O)O)C(C(=O)O)(C=C1)C23C
InChIInChI=1S/C12H12O4/c1-9-3-5-11(7(13)14)10(9,2)12(11,6-4-9)8(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyAQMPDTSYIMCLLL-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.29
Rot. Bonds2

About 1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,8-dicarboxylic acid

1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,8-dicarboxylic acid (PubChem CID 139246444) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,8-dicarboxylic acid.

Molecular Properties

Compound Name1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,8-dicarboxylic acid
PubChem CID139246444
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,8-dicarboxylic acid
SMILESCC12C=CC3(C(=O)O)C(C(=O)O)(C=C1)C23C
InChIInChI=1S/C12H12O4/c1-9-3-5-11(7(13)14)10(9,2)12(11,6-4-9)8(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyAQMPDTSYIMCLLL-UHFFFAOYSA-N
XLogP1.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,8-dicarboxylic acid?
The IUPAC name of 1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,8-dicarboxylic acid (CID 139246444) is 1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,8-dicarboxylic acid.
What is the SMILES notation for 1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,8-dicarboxylic acid?
The canonical SMILES for 1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,8-dicarboxylic acid is CC12C=CC3(C(=O)O)C(C(=O)O)(C=C1)C23C.
What is the InChIKey of 1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,8-dicarboxylic acid?
The InChIKey is AQMPDTSYIMCLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-9-3-5-11(7(13)14)10(9,2)12(11,6-4-9)8(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,8-dicarboxylic acid?
1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,8-dicarboxylic acid has a molecular weight of 220.22 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,8-dicarboxylic acid is sourced from PubChem (CID 139246444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).