3-methoxycarbonyl-4,7,7-trimethylbicyclo[2.2.1]heptane-2,6-dicarboxylic acid

C14H20O6 — CID 141441306

IUPAC3-methoxycarbonyl-4,7,7-trimethylbicyclo[2.2.1]heptane-2,6-dicarboxylic acid
SMILESCOC(=O)C1C(C(=O)O)C2C(C(=O)O)CC1(C)C2(C)C
InChIInChI=1S/C14H20O6/c1-13(2)8-6(10(15)16)5-14(13,3)9(12(19)20-4)7(8)11(17)18/h6-9H,5H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyAEIGCNAQJSUAKM-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.24
Rot. Bonds3

About 3-methoxycarbonyl-4,7,7-trimethylbicyclo[2.2.1]heptane-2,6-dicarboxylic acid

3-methoxycarbonyl-4,7,7-trimethylbicyclo[2.2.1]heptane-2,6-dicarboxylic acid (PubChem CID 141441306) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-methoxycarbonyl-4,7,7-trimethylbicyclo[2.2.1]heptane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-4,7,7-trimethylbicyclo[2.2.1]heptane-2,6-dicarboxylic acid
PubChem CID141441306
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name3-methoxycarbonyl-4,7,7-trimethylbicyclo[2.2.1]heptane-2,6-dicarboxylic acid
SMILESCOC(=O)C1C(C(=O)O)C2C(C(=O)O)CC1(C)C2(C)C
InChIInChI=1S/C14H20O6/c1-13(2)8-6(10(15)16)5-14(13,3)9(12(19)20-4)7(8)11(17)18/h6-9H,5H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyAEIGCNAQJSUAKM-UHFFFAOYSA-N
XLogP1.24
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-4,7,7-trimethylbicyclo[2.2.1]heptane-2,6-dicarboxylic acid?
The IUPAC name of 3-methoxycarbonyl-4,7,7-trimethylbicyclo[2.2.1]heptane-2,6-dicarboxylic acid (CID 141441306) is 3-methoxycarbonyl-4,7,7-trimethylbicyclo[2.2.1]heptane-2,6-dicarboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-4,7,7-trimethylbicyclo[2.2.1]heptane-2,6-dicarboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-4,7,7-trimethylbicyclo[2.2.1]heptane-2,6-dicarboxylic acid is COC(=O)C1C(C(=O)O)C2C(C(=O)O)CC1(C)C2(C)C.
What is the InChIKey of 3-methoxycarbonyl-4,7,7-trimethylbicyclo[2.2.1]heptane-2,6-dicarboxylic acid?
The InChIKey is AEIGCNAQJSUAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-13(2)8-6(10(15)16)5-14(13,3)9(12(19)20-4)7(8)11(17)18/h6-9H,5H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 3-methoxycarbonyl-4,7,7-trimethylbicyclo[2.2.1]heptane-2,6-dicarboxylic acid?
3-methoxycarbonyl-4,7,7-trimethylbicyclo[2.2.1]heptane-2,6-dicarboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-4,7,7-trimethylbicyclo[2.2.1]heptane-2,6-dicarboxylic acid is sourced from PubChem (CID 141441306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).