3-(3-ethyloctan-3-yloxycarbonyl)-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C20H32O4 — CID 70925920

IUPAC3-(3-ethyloctan-3-yloxycarbonyl)-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCCC(CC)(CC)OC(=O)C1C2CC(C=C2C)C1C(=O)O
InChIInChI=1S/C20H32O4/c1-5-8-9-10-20(6-2,7-3)24-19(23)17-15-12-14(11-13(15)4)16(17)18(21)22/h11,14-17H,5-10,12H2,1-4H3,(H,21,22)
InChIKeyNBJXFVFZLLQKPR-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.58
Rot. Bonds9

About 3-(3-ethyloctan-3-yloxycarbonyl)-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(3-ethyloctan-3-yloxycarbonyl)-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 70925920) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 3-(3-ethyloctan-3-yloxycarbonyl)-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-ethyloctan-3-yloxycarbonyl)-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID70925920
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name3-(3-ethyloctan-3-yloxycarbonyl)-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCCC(CC)(CC)OC(=O)C1C2CC(C=C2C)C1C(=O)O
InChIInChI=1S/C20H32O4/c1-5-8-9-10-20(6-2,7-3)24-19(23)17-15-12-14(11-13(15)4)16(17)18(21)22/h11,14-17H,5-10,12H2,1-4H3,(H,21,22)
InChIKeyNBJXFVFZLLQKPR-UHFFFAOYSA-N
XLogP4.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3-octoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 142708682
3-methoxycarbonyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 70926471
3-(3-ethyloctan-3-yloxycarbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 70926218
5-methyl-3-(2-methylpropoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 70926775
bis(3-ethyloctan-3-yl) cyclohexane-1,3-dicarboxylate
CID 138708222
3-[10-(3-carboxy-5-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxy-4-ethylanthracen-9-yl]oxycarbonyl-6-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 166072276
3-ethyloctan-3-yl butanoate
CID 154020166
ethyl 3-formyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23463508
3-ethyloctan-3-yl hexadecanoate
CID 141194185
3-ethyloctan-3-yl 2-sulfanylacetate
CID 57294027
bis(3-ethyloctan-3-yl) benzene-1,3-dicarboxylate
CID 134246919
3-ethyloctan-3-yl furan-2-carboxylate
CID 141389784

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyloctan-3-yloxycarbonyl)-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(3-ethyloctan-3-yloxycarbonyl)-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 70925920) is 3-(3-ethyloctan-3-yloxycarbonyl)-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(3-ethyloctan-3-yloxycarbonyl)-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(3-ethyloctan-3-yloxycarbonyl)-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCCCC(CC)(CC)OC(=O)C1C2CC(C=C2C)C1C(=O)O.
What is the InChIKey of 3-(3-ethyloctan-3-yloxycarbonyl)-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is NBJXFVFZLLQKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-5-8-9-10-20(6-2,7-3)24-19(23)17-15-12-14(11-13(15)4)16(17)18(21)22/h11,14-17H,5-10,12H2,1-4H3,(H,21,22).
What are the key properties of 3-(3-ethyloctan-3-yloxycarbonyl)-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(3-ethyloctan-3-yloxycarbonyl)-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 336.47 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyloctan-3-yloxycarbonyl)-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 70925920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).