2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;tetracyclo[6.2.1.13,6.02,7]dodec-4-ene

C22H28O4 — CID 131725725

IUPAC2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESC1=CC2CC1C1C3CCC(C3)C21.O=C(O)CC1(C(=O)O)CC2C=CC1C2
InChIInChI=1S/C12H16.C10H12O4/c1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11;11-8(12)5-10(9(13)14)4-6-1-2-7(10)3-6/h1-2,7-12H,3-6H2;1-2,6-7H,3-5H2,(H,11,12)(H,13,14)
InChIKeyTYDIWFWZLSWQFY-UHFFFAOYSA-N
MW356.46 g/mol
LogP3.98
Rot. Bonds3

About 2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;tetracyclo[6.2.1.13,6.02,7]dodec-4-ene

2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;tetracyclo[6.2.1.13,6.02,7]dodec-4-ene (PubChem CID 131725725) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is 2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;tetracyclo[6.2.1.13,6.02,7]dodec-4-ene.

Molecular Properties

Compound Name2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
PubChem CID131725725
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESC1=CC2CC1C1C3CCC(C3)C21.O=C(O)CC1(C(=O)O)CC2C=CC1C2
InChIInChI=1S/C12H16.C10H12O4/c1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11;11-8(12)5-10(9(13)14)4-6-1-2-7(10)3-6/h1-2,7-12H,3-6H2;1-2,6-7H,3-5H2,(H,11,12)(H,13,14)
InChIKeyTYDIWFWZLSWQFY-UHFFFAOYSA-N
XLogP3.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The IUPAC name of 2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;tetracyclo[6.2.1.13,6.02,7]dodec-4-ene (CID 131725725) is 2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;tetracyclo[6.2.1.13,6.02,7]dodec-4-ene.
What is the SMILES notation for 2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The canonical SMILES for 2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;tetracyclo[6.2.1.13,6.02,7]dodec-4-ene is C1=CC2CC1C1C3CCC(C3)C21.O=C(O)CC1(C(=O)O)CC2C=CC1C2.
What is the InChIKey of 2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The InChIKey is TYDIWFWZLSWQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16.C10H12O4/c1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11;11-8(12)5-10(9(13)14)4-6-1-2-7(10)3-6/h1-2,7-12H,3-6H2;1-2,6-7H,3-5H2,(H,11,12)(H,13,14).
What are the key properties of 2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;tetracyclo[6.2.1.13,6.02,7]dodec-4-ene has a molecular weight of 356.46 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;tetracyclo[6.2.1.13,6.02,7]dodec-4-ene is sourced from PubChem (CID 131725725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).