2-[(Z)-heptadec-4-enyl]cyclohexa-2,5-diene-1,4-dione

C23H36O2 — CID 132556062

IUPAC2-[(Z)-heptadec-4-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCC/C=C\CCCC1=CC(=O)C=CC1=O
InChIInChI=1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-20-22(24)18-19-23(21)25/h13-14,18-20H,2-12,15-17H2,1H3/b14-13-
InChIKeyNBRJMCYTINFSAX-YPKPFQOOSA-N
MW344.54 g/mol
LogP6.66
Rot. Bonds15

About 2-[(Z)-heptadec-4-enyl]cyclohexa-2,5-diene-1,4-dione

2-[(Z)-heptadec-4-enyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 132556062) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is 2-[(Z)-heptadec-4-enyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(Z)-heptadec-4-enyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID132556062
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name2-[(Z)-heptadec-4-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCC/C=C\CCCC1=CC(=O)C=CC1=O
InChIInChI=1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-20-22(24)18-19-23(21)25/h13-14,18-20H,2-12,15-17H2,1H3/b14-13-
InChIKeyNBRJMCYTINFSAX-YPKPFQOOSA-N
XLogP6.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

2-heptylcyclohexa-2,5-diene-1,4-dione
CID 154029427
2-dodec-1-enylcyclohexa-2,5-diene-1,4-dione
CID 90841664
2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 5318483
2-methoxy-6-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione
CID 11100077
2,5-dipentylcyclohexa-2,5-diene-1,4-dione
CID 11149332
2,6-diheptylcyclohexa-2,5-diene-1,4-dione
CID 169217749
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895
heptatriacont-13-ene
CID 71378710
(E)-docos-6-ene
CID 22172020
(24Z)-hexatriaconta-9,24-diene
CID 173127472
(Z)-docos-9-ene
CID 11690102

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-heptadec-4-enyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(Z)-heptadec-4-enyl]cyclohexa-2,5-diene-1,4-dione (CID 132556062) is 2-[(Z)-heptadec-4-enyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(Z)-heptadec-4-enyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(Z)-heptadec-4-enyl]cyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCCC/C=C\CCCC1=CC(=O)C=CC1=O.
What is the InChIKey of 2-[(Z)-heptadec-4-enyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is NBRJMCYTINFSAX-YPKPFQOOSA-N. The full InChI is InChI=1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-20-22(24)18-19-23(21)25/h13-14,18-20H,2-12,15-17H2,1H3/b14-13-.
What are the key properties of 2-[(Z)-heptadec-4-enyl]cyclohexa-2,5-diene-1,4-dione?
2-[(Z)-heptadec-4-enyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 344.54 g/mol, XLogP of 6.66, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-heptadec-4-enyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 132556062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).