3-(1-ethoxyethoxycarbonyl)-5,6-diethylbicyclo[2.2.1]heptane-2-carboxylic acid

C17H28O5 — CID 59653738

IUPAC3-(1-ethoxyethoxycarbonyl)-5,6-diethylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCOC(C)OC(=O)C1C2CC(C(CC)C2CC)C1C(=O)O
InChIInChI=1S/C17H28O5/c1-5-10-11(6-2)13-8-12(10)14(16(18)19)15(13)17(20)22-9(4)21-7-3/h9-15H,5-8H2,1-4H3,(H,18,19)
InChIKeyWBXYBUVRZOGPQD-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.93
Rot. Bonds7

About 3-(1-ethoxyethoxycarbonyl)-5,6-diethylbicyclo[2.2.1]heptane-2-carboxylic acid

3-(1-ethoxyethoxycarbonyl)-5,6-diethylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 59653738) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is 3-(1-ethoxyethoxycarbonyl)-5,6-diethylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(1-ethoxyethoxycarbonyl)-5,6-diethylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID59653738
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name3-(1-ethoxyethoxycarbonyl)-5,6-diethylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCOC(C)OC(=O)C1C2CC(C(CC)C2CC)C1C(=O)O
InChIInChI=1S/C17H28O5/c1-5-10-11(6-2)13-8-12(10)14(16(18)19)15(13)17(20)22-9(4)21-7-3/h9-15H,5-8H2,1-4H3,(H,18,19)
InChIKeyWBXYBUVRZOGPQD-UHFFFAOYSA-N
XLogP2.93
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxyethoxycarbonyl)-5,6-diethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(1-ethoxyethoxycarbonyl)-5,6-diethylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 59653738) is 3-(1-ethoxyethoxycarbonyl)-5,6-diethylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(1-ethoxyethoxycarbonyl)-5,6-diethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(1-ethoxyethoxycarbonyl)-5,6-diethylbicyclo[2.2.1]heptane-2-carboxylic acid is CCOC(C)OC(=O)C1C2CC(C(CC)C2CC)C1C(=O)O.
What is the InChIKey of 3-(1-ethoxyethoxycarbonyl)-5,6-diethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is WBXYBUVRZOGPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-5-10-11(6-2)13-8-12(10)14(16(18)19)15(13)17(20)22-9(4)21-7-3/h9-15H,5-8H2,1-4H3,(H,18,19).
What are the key properties of 3-(1-ethoxyethoxycarbonyl)-5,6-diethylbicyclo[2.2.1]heptane-2-carboxylic acid?
3-(1-ethoxyethoxycarbonyl)-5,6-diethylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 312.41 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxyethoxycarbonyl)-5,6-diethylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 59653738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).