2-[(Z)-dodec-5-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione

C19H28O3 — CID 118736753

IUPAC2-[(Z)-dodec-5-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC/C=C\CCCCC1=CC(=O)C=C(OC)C1=O
InChIInChI=1S/C19H28O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-14-17(20)15-18(22-2)19(16)21/h8-9,14-15H,3-7,10-13H2,1-2H3/b9-8-
InChIKeyGQGALVIUUTXXJG-HJWRWDBZSA-N
MW304.43 g/mol
LogP4.68
Rot. Bonds11

About 2-[(Z)-dodec-5-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione

2-[(Z)-dodec-5-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 118736753) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 2-[(Z)-dodec-5-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(Z)-dodec-5-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID118736753
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name2-[(Z)-dodec-5-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC/C=C\CCCCC1=CC(=O)C=C(OC)C1=O
InChIInChI=1S/C19H28O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-14-17(20)15-18(22-2)19(16)21/h8-9,14-15H,3-7,10-13H2,1-2H3/b9-8-
InChIKeyGQGALVIUUTXXJG-HJWRWDBZSA-N
XLogP4.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_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-[(Z)-dodec-5-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(Z)-dodec-5-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione (CID 118736753) is 2-[(Z)-dodec-5-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(Z)-dodec-5-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(Z)-dodec-5-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione is CCCCCC/C=C\CCCCC1=CC(=O)C=C(OC)C1=O.
What is the InChIKey of 2-[(Z)-dodec-5-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is GQGALVIUUTXXJG-HJWRWDBZSA-N. The full InChI is InChI=1S/C19H28O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-14-17(20)15-18(22-2)19(16)21/h8-9,14-15H,3-7,10-13H2,1-2H3/b9-8-.
What are the key properties of 2-[(Z)-dodec-5-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione?
2-[(Z)-dodec-5-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 304.43 g/mol, XLogP of 4.68, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-dodec-5-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 118736753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).