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

C23H32O2 — CID 90988375

IUPAC6-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl]tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESCC(C)(C1CC2CCC1C2)C12CC(C(=O)O)C(C1)C1C3C=CC(C3)C12
InChIInChI=1S/C23H32O2/c1-22(2,18-8-12-3-4-13(18)7-12)23-10-16(17(11-23)21(24)25)19-14-5-6-15(9-14)20(19)23/h5-6,12-20H,3-4,7-11H2,1-2H3,(H,24,25)
InChIKeyZRHZWTNZXJOFHY-UHFFFAOYSA-N
MW340.51 g/mol
LogP5.00
Rot. Bonds3

About 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

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 (PubChem CID 90988375) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl]tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
PubChem CID90988375
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Name6-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl]tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESCC(C)(C1CC2CCC1C2)C12CC(C(=O)O)C(C1)C1C3C=CC(C3)C12
InChIInChI=1S/C23H32O2/c1-22(2,18-8-12-3-4-13(18)7-12)23-10-16(17(11-23)21(24)25)19-14-5-6-15(9-14)20(19)23/h5-6,12-20H,3-4,7-11H2,1-2H3,(H,24,25)
InChIKeyZRHZWTNZXJOFHY-UHFFFAOYSA-N
XLogP5.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
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-(2-bicyclo[2.2.1]heptanyl)propan-2-yl]tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C1CC2CCC1C2)C12CC(C(=O)O)C(C1)C1C3C=CC(C3)C12.
What is the InChIKey of 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?
The InChIKey is ZRHZWTNZXJOFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O2/c1-22(2,18-8-12-3-4-13(18)7-12)23-10-16(17(11-23)21(24)25)19-14-5-6-15(9-14)20(19)23/h5-6,12-20H,3-4,7-11H2,1-2H3,(H,24,25).
What are the key properties of 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?
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 has a molecular weight of 340.51 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90988375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).