tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

C13H16O2 — CID 23377190

IUPACtetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESO=C(O)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C13H16O2/c14-13(15)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h1-2,6-12H,3-5H2,(H,14,15)
InChIKeyKFWJXQDORLWKBB-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.17
Rot. Bonds1

About tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (PubChem CID 23377190) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.

Molecular Properties

Compound Nametetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
PubChem CID23377190
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Nametetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESO=C(O)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C13H16O2/c14-13(15)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h1-2,6-12H,3-5H2,(H,14,15)
InChIKeyKFWJXQDORLWKBB-UHFFFAOYSA-N
XLogP2.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.17
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 tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The IUPAC name of tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (CID 23377190) is tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.
What is the SMILES notation for tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The canonical SMILES for tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is O=C(O)C1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The InChIKey is KFWJXQDORLWKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c14-13(15)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h1-2,6-12H,3-5H2,(H,14,15).
What are the key properties of tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid has a molecular weight of 204.27 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is sourced from PubChem (CID 23377190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).