6-(2-methyl-2-adamantyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

C24H32O2 — CID 90997329

IUPAC6-(2-methyl-2-adamantyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESCC1(C23CC(C(=O)O)C(C2)C2C4C=CC(C4)C23)C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H32O2/c1-23(16-5-12-4-13(7-16)8-17(23)6-12)24-10-18(19(11-24)22(25)26)20-14-2-3-15(9-14)21(20)24/h2-3,12-21H,4-11H2,1H3,(H,25,26)
InChIKeyNXPMXDLNPZEAFS-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.00
Rot. Bonds2

About 6-(2-methyl-2-adamantyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

6-(2-methyl-2-adamantyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (PubChem CID 90997329) has the molecular formula C24H32O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is 6-(2-methyl-2-adamantyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.

Molecular Properties

Compound Name6-(2-methyl-2-adamantyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
PubChem CID90997329
Molecular FormulaC24H32O2
Molecular Weight352.52 g/mol
Exact Mass352.24
IUPAC Name6-(2-methyl-2-adamantyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESCC1(C23CC(C(=O)O)C(C2)C2C4C=CC(C4)C23)C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H32O2/c1-23(16-5-12-4-13(7-16)8-17(23)6-12)24-10-18(19(11-24)22(25)26)20-14-2-3-15(9-14)21(20)24/h2-3,12-21H,4-11H2,1H3,(H,25,26)
InChIKeyNXPMXDLNPZEAFS-UHFFFAOYSA-N
XLogP5.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 55.00
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methyl-2-adamantyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The IUPAC name of 6-(2-methyl-2-adamantyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (CID 90997329) is 6-(2-methyl-2-adamantyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.
What is the SMILES notation for 6-(2-methyl-2-adamantyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The canonical SMILES for 6-(2-methyl-2-adamantyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is CC1(C23CC(C(=O)O)C(C2)C2C4C=CC(C4)C23)C2CC3CC(C2)CC1C3.
What is the InChIKey of 6-(2-methyl-2-adamantyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The InChIKey is NXPMXDLNPZEAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O2/c1-23(16-5-12-4-13(7-16)8-17(23)6-12)24-10-18(19(11-24)22(25)26)20-14-2-3-15(9-14)21(20)24/h2-3,12-21H,4-11H2,1H3,(H,25,26).
What are the key properties of 6-(2-methyl-2-adamantyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
6-(2-methyl-2-adamantyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid has a molecular weight of 352.52 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methyl-2-adamantyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is sourced from PubChem (CID 90997329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).