2-[(6E)-7-methyl-11-oxo-10-oxabicyclo[7.2.1]dodec-6-en-4-yl]prop-2-enoic acid

C15H20O4 — CID 139540688

IUPAC2-[(6E)-7-methyl-11-oxo-10-oxabicyclo[7.2.1]dodec-6-en-4-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1C/C=C(\C)CC2CC(CC1)C(=O)O2
InChIInChI=1S/C15H20O4/c1-9-3-4-11(10(2)14(16)17)5-6-12-8-13(7-9)19-15(12)18/h3,11-13H,2,4-8H2,1H3,(H,16,17)/b9-3+
InChIKeyQGYZTJFBNRGTLO-YCRREMRBSA-N
MW264.32 g/mol
LogP2.70
Rot. Bonds2

About 2-[(6E)-7-methyl-11-oxo-10-oxabicyclo[7.2.1]dodec-6-en-4-yl]prop-2-enoic acid

2-[(6E)-7-methyl-11-oxo-10-oxabicyclo[7.2.1]dodec-6-en-4-yl]prop-2-enoic acid (PubChem CID 139540688) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[(6E)-7-methyl-11-oxo-10-oxabicyclo[7.2.1]dodec-6-en-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(6E)-7-methyl-11-oxo-10-oxabicyclo[7.2.1]dodec-6-en-4-yl]prop-2-enoic acid
PubChem CID139540688
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name2-[(6E)-7-methyl-11-oxo-10-oxabicyclo[7.2.1]dodec-6-en-4-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1C/C=C(\C)CC2CC(CC1)C(=O)O2
InChIInChI=1S/C15H20O4/c1-9-3-4-11(10(2)14(16)17)5-6-12-8-13(7-9)19-15(12)18/h3,11-13H,2,4-8H2,1H3,(H,16,17)/b9-3+
InChIKeyQGYZTJFBNRGTLO-YCRREMRBSA-N
XLogP2.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(6E)-7-methyl-11-oxo-10-oxabicyclo[7.2.1]dodec-6-en-4-yl]prop-2-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(6E)-7-methyl-11-oxo-10-oxabicyclo[7.2.1]dodec-6-en-4-yl]prop-2-enoic acid?
The IUPAC name of 2-[(6E)-7-methyl-11-oxo-10-oxabicyclo[7.2.1]dodec-6-en-4-yl]prop-2-enoic acid (CID 139540688) is 2-[(6E)-7-methyl-11-oxo-10-oxabicyclo[7.2.1]dodec-6-en-4-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(6E)-7-methyl-11-oxo-10-oxabicyclo[7.2.1]dodec-6-en-4-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(6E)-7-methyl-11-oxo-10-oxabicyclo[7.2.1]dodec-6-en-4-yl]prop-2-enoic acid is C=C(C(=O)O)C1C/C=C(\C)CC2CC(CC1)C(=O)O2.
What is the InChIKey of 2-[(6E)-7-methyl-11-oxo-10-oxabicyclo[7.2.1]dodec-6-en-4-yl]prop-2-enoic acid?
The InChIKey is QGYZTJFBNRGTLO-YCRREMRBSA-N. The full InChI is InChI=1S/C15H20O4/c1-9-3-4-11(10(2)14(16)17)5-6-12-8-13(7-9)19-15(12)18/h3,11-13H,2,4-8H2,1H3,(H,16,17)/b9-3+.
What are the key properties of 2-[(6E)-7-methyl-11-oxo-10-oxabicyclo[7.2.1]dodec-6-en-4-yl]prop-2-enoic acid?
2-[(6E)-7-methyl-11-oxo-10-oxabicyclo[7.2.1]dodec-6-en-4-yl]prop-2-enoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6E)-7-methyl-11-oxo-10-oxabicyclo[7.2.1]dodec-6-en-4-yl]prop-2-enoic acid is sourced from PubChem (CID 139540688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).