3-(3-ethyloctan-3-yloxycarbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid

C21H36O4 — CID 70926218

IUPAC3-(3-ethyloctan-3-yloxycarbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCC(CC)(CC)OC(=O)C1C(C(=O)O)C2CCC1C2(C)C
InChIInChI=1S/C21H36O4/c1-6-9-10-13-21(7-2,8-3)25-19(24)17-15-12-11-14(20(15,4)5)16(17)18(22)23/h14-17H,6-13H2,1-5H3,(H,22,23)
InChIKeyROEXRPJVHLLYIB-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.05
Rot. Bonds9

About 3-(3-ethyloctan-3-yloxycarbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid

3-(3-ethyloctan-3-yloxycarbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 70926218) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 3-(3-ethyloctan-3-yloxycarbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-ethyloctan-3-yloxycarbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID70926218
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name3-(3-ethyloctan-3-yloxycarbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCC(CC)(CC)OC(=O)C1C(C(=O)O)C2CCC1C2(C)C
InChIInChI=1S/C21H36O4/c1-6-9-10-13-21(7-2,8-3)25-19(24)17-15-12-11-14(20(15,4)5)16(17)18(22)23/h14-17H,6-13H2,1-5H3,(H,22,23)
InChIKeyROEXRPJVHLLYIB-UHFFFAOYSA-N
XLogP5.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-ethyloctan-3-yloxycarbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

3-(3-ethyloctan-3-yloxycarbonyl)-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 70925920
bis(3-ethyloctan-3-yl) cyclohexane-1,3-dicarboxylate
CID 138708222
3-ethyloctan-3-yl butanoate
CID 154020166
3-ethyloctan-3-yl hexadecanoate
CID 141194185
3-ethyloctan-3-yl 2-sulfanylacetate
CID 57294027
4-(2-methylhexan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141263047
3-(2-methyldodecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262915
2-(3-methylnonan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 69473641
9-octyloctadecan-9-yl acetate
CID 87256953
13-dodecylpentacosan-13-yl acetate
CID 57064481
2-ethyl-2-methoxyoctadecanoic acid
CID 174934080
3-ethyl-3-hydroperoxytridecane
CID 140733477

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyloctan-3-yloxycarbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(3-ethyloctan-3-yloxycarbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 70926218) is 3-(3-ethyloctan-3-yloxycarbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(3-ethyloctan-3-yloxycarbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(3-ethyloctan-3-yloxycarbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid is CCCCCC(CC)(CC)OC(=O)C1C(C(=O)O)C2CCC1C2(C)C.
What is the InChIKey of 3-(3-ethyloctan-3-yloxycarbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ROEXRPJVHLLYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-6-9-10-13-21(7-2,8-3)25-19(24)17-15-12-11-14(20(15,4)5)16(17)18(22)23/h14-17H,6-13H2,1-5H3,(H,22,23).
What are the key properties of 3-(3-ethyloctan-3-yloxycarbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
3-(3-ethyloctan-3-yloxycarbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 352.52 g/mol, XLogP of 5.05, 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)-7,7-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 70926218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).