5-ethoxy-2-hydroxy-3-[(Z)-tridec-1-enyl]cyclohexa-2,5-diene-1,4-dione

C21H32O4 — CID 141059880

IUPAC5-ethoxy-2-hydroxy-3-[(Z)-tridec-1-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCC/C=C\C1=C(O)C(=O)C=C(OCC)C1=O
InChIInChI=1S/C21H32O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20(23)18(22)16-19(21(17)24)25-4-2/h14-16,23H,3-13H2,1-2H3/b15-14-
InChIKeyNOXUSKRTGMIDFE-PFONDFGASA-N
MW348.48 g/mol
LogP5.35
Rot. Bonds13

About 5-ethoxy-2-hydroxy-3-[(Z)-tridec-1-enyl]cyclohexa-2,5-diene-1,4-dione

5-ethoxy-2-hydroxy-3-[(Z)-tridec-1-enyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 141059880) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 5-ethoxy-2-hydroxy-3-[(Z)-tridec-1-enyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-ethoxy-2-hydroxy-3-[(Z)-tridec-1-enyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID141059880
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name5-ethoxy-2-hydroxy-3-[(Z)-tridec-1-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCC/C=C\C1=C(O)C(=O)C=C(OCC)C1=O
InChIInChI=1S/C21H32O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20(23)18(22)16-19(21(17)24)25-4-2/h14-16,23H,3-13H2,1-2H3/b15-14-
InChIKeyNOXUSKRTGMIDFE-PFONDFGASA-N
XLogP5.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

5-ethoxy-2-hydroxy-3-pentadec-10-enylcyclohexa-2,5-diene-1,4-dione
CID 162831491
3-hept-1-enyl-4-hydroxynaphthalene-1,2-dione
CID 71334548
5-tridec-1-enylbenzene-1,3-diol
CID 71328262
5-[(E)-tetradec-1-enyl]benzene-1,3-diol
CID 102403768
5-oct-1-enylbenzene-1,3-diol
CID 54079025
2-dodec-1-enylcyclohexa-2,5-diene-1,4-dione
CID 90841664
2-dec-1-enyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 172776061
2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione
CID 10036564
(1,4-dioxo-3-tridec-1-enylnaphthalen-2-yl) butanoate
CID 139629478
(4-hydroxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate
CID 4984594
5-dec-1-enyl-2,3-dihydroxybenzaldehyde
CID 175410539
ethyl (E)-octadec-2-enoate
CID 10913939

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-hydroxy-3-[(Z)-tridec-1-enyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-ethoxy-2-hydroxy-3-[(Z)-tridec-1-enyl]cyclohexa-2,5-diene-1,4-dione (CID 141059880) is 5-ethoxy-2-hydroxy-3-[(Z)-tridec-1-enyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-ethoxy-2-hydroxy-3-[(Z)-tridec-1-enyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-ethoxy-2-hydroxy-3-[(Z)-tridec-1-enyl]cyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCC/C=C\C1=C(O)C(=O)C=C(OCC)C1=O.
What is the InChIKey of 5-ethoxy-2-hydroxy-3-[(Z)-tridec-1-enyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is NOXUSKRTGMIDFE-PFONDFGASA-N. The full InChI is InChI=1S/C21H32O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20(23)18(22)16-19(21(17)24)25-4-2/h14-16,23H,3-13H2,1-2H3/b15-14-.
What are the key properties of 5-ethoxy-2-hydroxy-3-[(Z)-tridec-1-enyl]cyclohexa-2,5-diene-1,4-dione?
5-ethoxy-2-hydroxy-3-[(Z)-tridec-1-enyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 348.48 g/mol, XLogP of 5.35, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-hydroxy-3-[(Z)-tridec-1-enyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 141059880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).