2-(carboxymethyl)bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid

C12H14O8 — CID 70499473

IUPAC2-(carboxymethyl)bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid
SMILESO=C(O)CC1(C(=O)O)C2CC(C(=O)O)C(C2)C1C(=O)O
InChIInChI=1S/C12H14O8/c13-7(14)3-12(11(19)20)4-1-5(8(12)10(17)18)6(2-4)9(15)16/h4-6,8H,1-3H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyFTEKIFWPVIMOJE-UHFFFAOYSA-N
MW286.24 g/mol
LogP-0.03
Rot. Bonds5

About 2-(carboxymethyl)bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid

2-(carboxymethyl)bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid (PubChem CID 70499473) has the molecular formula C12H14O8 and a molecular weight of 286.24 g/mol. Its IUPAC name is 2-(carboxymethyl)bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid.

Molecular Properties

Compound Name2-(carboxymethyl)bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid
PubChem CID70499473
Molecular FormulaC12H14O8
Molecular Weight286.24 g/mol
Exact Mass286.07
IUPAC Name2-(carboxymethyl)bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid
SMILESO=C(O)CC1(C(=O)O)C2CC(C(=O)O)C(C2)C1C(=O)O
InChIInChI=1S/C12H14O8/c13-7(14)3-12(11(19)20)4-1-5(8(12)10(17)18)6(2-4)9(15)16/h4-6,8H,1-3H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyFTEKIFWPVIMOJE-UHFFFAOYSA-N
XLogP-0.03
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid?
The IUPAC name of 2-(carboxymethyl)bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid (CID 70499473) is 2-(carboxymethyl)bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid.
What is the SMILES notation for 2-(carboxymethyl)bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid?
The canonical SMILES for 2-(carboxymethyl)bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid is O=C(O)CC1(C(=O)O)C2CC(C(=O)O)C(C2)C1C(=O)O.
What is the InChIKey of 2-(carboxymethyl)bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid?
The InChIKey is FTEKIFWPVIMOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O8/c13-7(14)3-12(11(19)20)4-1-5(8(12)10(17)18)6(2-4)9(15)16/h4-6,8H,1-3H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-(carboxymethyl)bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid?
2-(carboxymethyl)bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid has a molecular weight of 286.24 g/mol, XLogP of -0.03, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid is sourced from PubChem (CID 70499473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).