7,8-dimethylbicyclo[3.2.1]octa-2,4-diene-1,4-dicarboxylic acid

C12H14O4 — CID 118915912

IUPAC7,8-dimethylbicyclo[3.2.1]octa-2,4-diene-1,4-dicarboxylic acid
SMILESCC1CC2=C(C(=O)O)C=CC1(C(=O)O)C2C
InChIInChI=1S/C12H14O4/c1-6-5-9-7(2)12(6,11(15)16)4-3-8(9)10(13)14/h3-4,6-7H,5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyYMBXHAWVBIUAKA-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.68
Rot. Bonds2

About 7,8-dimethylbicyclo[3.2.1]octa-2,4-diene-1,4-dicarboxylic acid

7,8-dimethylbicyclo[3.2.1]octa-2,4-diene-1,4-dicarboxylic acid (PubChem CID 118915912) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 7,8-dimethylbicyclo[3.2.1]octa-2,4-diene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name7,8-dimethylbicyclo[3.2.1]octa-2,4-diene-1,4-dicarboxylic acid
PubChem CID118915912
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name7,8-dimethylbicyclo[3.2.1]octa-2,4-diene-1,4-dicarboxylic acid
SMILESCC1CC2=C(C(=O)O)C=CC1(C(=O)O)C2C
InChIInChI=1S/C12H14O4/c1-6-5-9-7(2)12(6,11(15)16)4-3-8(9)10(13)14/h3-4,6-7H,5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyYMBXHAWVBIUAKA-UHFFFAOYSA-N
XLogP1.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

8-(2-hydroxyacetyl)-7-methylbicyclo[3.2.1]octa-2,4-diene-1-carboxylic acid
CID 68550804
2,4,4-trimethylcyclohexa-1,5-diene-1-carboxylic acid
CID 151392692
1-hydroxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174332346
1,2-dimethyl-4-sulfanylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 152548765
2-methylcyclobuta-1,3-diene-1-carboxylic acid
CID 91252808
(1R)-1,2-dimethylcyclopropane-1-carboxylic acid
CID 69400955
1-[(5R)-3,3,5-trimethylcyclohexen-1-yl]ethanone
CID 135353184
2-methylcyclohexa-3,5-diene-1,1,3-tricarboxylic acid
CID 151386105
3,4-dihydroxy-2-methylpyrrolidine-2-carboxylic acid
CID 67431030
8-methyl-3-sulfobicyclo[4.2.0]octa-2,4-diene-1,5-dicarboxylic acid
CID 87785453
5-methyl-4H-pyridine-2,5-dicarboxylic acid
CID 151263653
4-(dimethylcarbamoyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150756076

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethylbicyclo[3.2.1]octa-2,4-diene-1,4-dicarboxylic acid?
The IUPAC name of 7,8-dimethylbicyclo[3.2.1]octa-2,4-diene-1,4-dicarboxylic acid (CID 118915912) is 7,8-dimethylbicyclo[3.2.1]octa-2,4-diene-1,4-dicarboxylic acid.
What is the SMILES notation for 7,8-dimethylbicyclo[3.2.1]octa-2,4-diene-1,4-dicarboxylic acid?
The canonical SMILES for 7,8-dimethylbicyclo[3.2.1]octa-2,4-diene-1,4-dicarboxylic acid is CC1CC2=C(C(=O)O)C=CC1(C(=O)O)C2C.
What is the InChIKey of 7,8-dimethylbicyclo[3.2.1]octa-2,4-diene-1,4-dicarboxylic acid?
The InChIKey is YMBXHAWVBIUAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-6-5-9-7(2)12(6,11(15)16)4-3-8(9)10(13)14/h3-4,6-7H,5H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 7,8-dimethylbicyclo[3.2.1]octa-2,4-diene-1,4-dicarboxylic acid?
7,8-dimethylbicyclo[3.2.1]octa-2,4-diene-1,4-dicarboxylic acid has a molecular weight of 222.24 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethylbicyclo[3.2.1]octa-2,4-diene-1,4-dicarboxylic acid is sourced from PubChem (CID 118915912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).