tricyclo[4.2.1.02,5]non-3-ene-3,4-dicarboxylic acid

C11H12O4 — CID 121221009

IUPACtricyclo[4.2.1.02,5]non-3-ene-3,4-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)C2C3CCC(C3)C12
InChIInChI=1S/C11H12O4/c12-10(13)8-6-4-1-2-5(3-4)7(6)9(8)11(14)15/h4-7H,1-3H2,(H,12,13)(H,14,15)
InChIKeyNDQOHCKBBFTDJG-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.13
Rot. Bonds2

About tricyclo[4.2.1.02,5]non-3-ene-3,4-dicarboxylic acid

tricyclo[4.2.1.02,5]non-3-ene-3,4-dicarboxylic acid (PubChem CID 121221009) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is tricyclo[4.2.1.02,5]non-3-ene-3,4-dicarboxylic acid.

Molecular Properties

Compound Nametricyclo[4.2.1.02,5]non-3-ene-3,4-dicarboxylic acid
PubChem CID121221009
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Nametricyclo[4.2.1.02,5]non-3-ene-3,4-dicarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)C2C3CCC(C3)C12
InChIInChI=1S/C11H12O4/c12-10(13)8-6-4-1-2-5(3-4)7(6)9(8)11(14)15/h4-7H,1-3H2,(H,12,13)(H,14,15)
InChIKeyNDQOHCKBBFTDJG-UHFFFAOYSA-N
XLogP1.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione
CID 98477807
tetramethyl (2S,7R)-tricyclo[6.2.1.02,7]undeca-3,5-diene-3,4,5,6-tetracarboxylate
CID 134941321
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 22821221
methyl (1S,2R,5S,6R)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 102176632
methyl (1R,2S,5R,6S)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 10856315
5-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzene-1,3-dicarboxylic acid
CID 19181197
bicyclo[2.2.2]oct-2-ene-2,3-dicarboxylic acid
CID 14967332
3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoic acid
CID 7175717
4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxylic acid
CID 6592936
4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxylic acid
CID 40634444
bicyclo[2.1.0]pentane;2-methylpropanoic acid
CID 174730987
(1S,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048036

Frequently Asked Questions

What is the IUPAC name of tricyclo[4.2.1.02,5]non-3-ene-3,4-dicarboxylic acid?
The IUPAC name of tricyclo[4.2.1.02,5]non-3-ene-3,4-dicarboxylic acid (CID 121221009) is tricyclo[4.2.1.02,5]non-3-ene-3,4-dicarboxylic acid.
What is the SMILES notation for tricyclo[4.2.1.02,5]non-3-ene-3,4-dicarboxylic acid?
The canonical SMILES for tricyclo[4.2.1.02,5]non-3-ene-3,4-dicarboxylic acid is O=C(O)C1=C(C(=O)O)C2C3CCC(C3)C12.
What is the InChIKey of tricyclo[4.2.1.02,5]non-3-ene-3,4-dicarboxylic acid?
The InChIKey is NDQOHCKBBFTDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c12-10(13)8-6-4-1-2-5(3-4)7(6)9(8)11(14)15/h4-7H,1-3H2,(H,12,13)(H,14,15).
What are the key properties of tricyclo[4.2.1.02,5]non-3-ene-3,4-dicarboxylic acid?
tricyclo[4.2.1.02,5]non-3-ene-3,4-dicarboxylic acid has a molecular weight of 208.21 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclo[4.2.1.02,5]non-3-ene-3,4-dicarboxylic acid is sourced from PubChem (CID 121221009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).