4,5-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-dione

C23H38O4 — CID 118734023

IUPAC4,5-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCCCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
InChIInChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)20(24)18-21(26-2)23(19)27-3/h18H,4-17H2,1-3H3
InChIKeyGSQMCXVBYAMKGF-UHFFFAOYSA-N
MW378.55 g/mol
LogP6.05
Rot. Bonds16

About 4,5-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-dione

4,5-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-dione (PubChem CID 118734023) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is 4,5-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4,5-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-dione
PubChem CID118734023
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name4,5-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCCCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
InChIInChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)20(24)18-21(26-2)23(19)27-3/h18H,4-17H2,1-3H3
InChIKeyGSQMCXVBYAMKGF-UHFFFAOYSA-N
XLogP6.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4,5-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-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 4,5-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4,5-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-dione (CID 118734023) is 4,5-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4,5-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4,5-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-dione is CCCCCCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O.
What is the InChIKey of 4,5-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is GSQMCXVBYAMKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)20(24)18-21(26-2)23(19)27-3/h18H,4-17H2,1-3H3.
What are the key properties of 4,5-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-dione?
4,5-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 378.55 g/mol, XLogP of 6.05, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-3-pentadecylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 118734023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).