5-ethoxy-2-hydroxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione

C23H32O4 — CID 10667016

IUPAC5-ethoxy-2-hydroxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione
SMILESC=CC/C=C\C/C=C\CCCCCCCC1=C(O)C(=O)C=C(OCC)C1=O
InChIInChI=1S/C23H32O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)20(24)18-21(23(19)26)27-4-2/h3,6-7,9-10,18,25H,1,4-5,8,11-17H2,2H3/b7-6-,10-9-
InChIKeyTZHMUUDTNYTFMW-HZJYTTRNSA-N
MW372.51 g/mol
LogP5.68
Rot. Bonds14

About 5-ethoxy-2-hydroxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione

5-ethoxy-2-hydroxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 10667016) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 5-ethoxy-2-hydroxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-ethoxy-2-hydroxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID10667016
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name5-ethoxy-2-hydroxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione
SMILESC=CC/C=C\C/C=C\CCCCCCCC1=C(O)C(=O)C=C(OCC)C1=O
InChIInChI=1S/C23H32O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)20(24)18-21(23(19)26)27-4-2/h3,6-7,9-10,18,25H,1,4-5,8,11-17H2,2H3/b7-6-,10-9-
InChIKeyTZHMUUDTNYTFMW-HZJYTTRNSA-N
XLogP5.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.68
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-ethoxy-2-hydroxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione 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 5-ethoxy-2-hydroxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-ethoxy-2-hydroxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione (CID 10667016) is 5-ethoxy-2-hydroxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-ethoxy-2-hydroxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-ethoxy-2-hydroxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione is C=CC/C=C\C/C=C\CCCCCCCC1=C(O)C(=O)C=C(OCC)C1=O.
What is the InChIKey of 5-ethoxy-2-hydroxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is TZHMUUDTNYTFMW-HZJYTTRNSA-N. The full InChI is InChI=1S/C23H32O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)20(24)18-21(23(19)26)27-4-2/h3,6-7,9-10,18,25H,1,4-5,8,11-17H2,2H3/b7-6-,10-9-.
What are the key properties of 5-ethoxy-2-hydroxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione?
5-ethoxy-2-hydroxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 372.51 g/mol, XLogP of 5.68, 14 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-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10667016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).