6-(1-ethylcyclohexyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

C21H30O2 — CID 90966173

IUPAC6-(1-ethylcyclohexyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESCCC1(C23CC(C(=O)O)C(C2)C2C4C=CC(C4)C23)CCCCC1
InChIInChI=1S/C21H30O2/c1-2-20(8-4-3-5-9-20)21-11-15(16(12-21)19(22)23)17-13-6-7-14(10-13)18(17)21/h6-7,13-18H,2-5,8-12H2,1H3,(H,22,23)
InChIKeyJVYCYDDNWJCNDV-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.90
Rot. Bonds3

About 6-(1-ethylcyclohexyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

6-(1-ethylcyclohexyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (PubChem CID 90966173) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 6-(1-ethylcyclohexyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.

Molecular Properties

Compound Name6-(1-ethylcyclohexyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
PubChem CID90966173
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name6-(1-ethylcyclohexyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESCCC1(C23CC(C(=O)O)C(C2)C2C4C=CC(C4)C23)CCCCC1
InChIInChI=1S/C21H30O2/c1-2-20(8-4-3-5-9-20)21-11-15(16(12-21)19(22)23)17-13-6-7-14(10-13)18(17)21/h6-7,13-18H,2-5,8-12H2,1H3,(H,22,23)
InChIKeyJVYCYDDNWJCNDV-UHFFFAOYSA-N
XLogP4.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-(1-ethylcyclohexyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2-methyl-2-adamantyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 90997329
6-[2-(8-tricyclo[5.2.1.02,6]decanyl)propan-2-yl]tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 91239710
6-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl]tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 90988375
(1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172737418
(3S,4R)-3,4-diethyltricyclo[4.2.1.02,5]non-7-ene-3-carbonyl chloride
CID 132501482
(1R,2R,3S,4R,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 177458663
8-cyclohexyl-5-methylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-ol
CID 139797061
(2R,3S)-3-[(1-ethylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114099270
[2-(1-methylcyclohexyl)oxy-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172846129
4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid
CID 141049820
(2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172715167
3-[(1-methylcyclohexyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 103750550

Frequently Asked Questions

What is the IUPAC name of 6-(1-ethylcyclohexyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The IUPAC name of 6-(1-ethylcyclohexyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (CID 90966173) is 6-(1-ethylcyclohexyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.
What is the SMILES notation for 6-(1-ethylcyclohexyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The canonical SMILES for 6-(1-ethylcyclohexyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is CCC1(C23CC(C(=O)O)C(C2)C2C4C=CC(C4)C23)CCCCC1.
What is the InChIKey of 6-(1-ethylcyclohexyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The InChIKey is JVYCYDDNWJCNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-2-20(8-4-3-5-9-20)21-11-15(16(12-21)19(22)23)17-13-6-7-14(10-13)18(17)21/h6-7,13-18H,2-5,8-12H2,1H3,(H,22,23).
What are the key properties of 6-(1-ethylcyclohexyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
6-(1-ethylcyclohexyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid has a molecular weight of 314.47 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-ethylcyclohexyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is sourced from PubChem (CID 90966173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).