3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid

C12H16O4 — CID 70926384

IUPAC3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)C2CC1C(C)C2C
InChIInChI=1S/C12H16O4/c1-5-6(2)8-4-7(5)9(11(13)14)10(8)12(15)16-3/h5-8H,4H2,1-3H3,(H,13,14)
InChIKeyDLLLZJUFUMMKEG-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.46
Rot. Bonds2

About 3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid

3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid (PubChem CID 70926384) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid
PubChem CID70926384
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)O)C2CC1C(C)C2C
InChIInChI=1S/C12H16O4/c1-5-6(2)8-4-7(5)9(11(13)14)10(8)12(15)16-3/h5-8H,4H2,1-3H3,(H,13,14)
InChIKeyDLLLZJUFUMMKEG-UHFFFAOYSA-N
XLogP1.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
The IUPAC name of 3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid (CID 70926384) is 3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid is COC(=O)C1=C(C(=O)O)C2CC1C(C)C2C.
What is the InChIKey of 3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
The InChIKey is DLLLZJUFUMMKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-5-6(2)8-4-7(5)9(11(13)14)10(8)12(15)16-3/h5-8H,4H2,1-3H3,(H,13,14).
What are the key properties of 3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid?
3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70926384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).