4-hexadecoxy-5-methylcyclohexa-3,5-diene-1,2-dione

C23H38O3 — CID 13076771

IUPAC4-hexadecoxy-5-methylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCCCCCCCCCCCCCOC1=CC(=O)C(=O)C=C1C
InChIInChI=1S/C23H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-23-19-22(25)21(24)18-20(23)2/h18-19H,3-17H2,1-2H3
InChIKeyQMZMDJDGADJVLX-UHFFFAOYSA-N
MW362.55 g/mol
LogP6.47
Rot. Bonds16

About 4-hexadecoxy-5-methylcyclohexa-3,5-diene-1,2-dione

4-hexadecoxy-5-methylcyclohexa-3,5-diene-1,2-dione (PubChem CID 13076771) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is 4-hexadecoxy-5-methylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-hexadecoxy-5-methylcyclohexa-3,5-diene-1,2-dione
PubChem CID13076771
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name4-hexadecoxy-5-methylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCCCCCCCCCCCCCOC1=CC(=O)C(=O)C=C1C
InChIInChI=1S/C23H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-23-19-22(25)21(24)18-20(23)2/h18-19H,3-17H2,1-2H3
InChIKeyQMZMDJDGADJVLX-UHFFFAOYSA-N
XLogP6.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-hexadecoxy-5-methylcyclohexa-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-hexadecoxy-5-methylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-hexadecoxy-5-methylcyclohexa-3,5-diene-1,2-dione (CID 13076771) is 4-hexadecoxy-5-methylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-hexadecoxy-5-methylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-hexadecoxy-5-methylcyclohexa-3,5-diene-1,2-dione is CCCCCCCCCCCCCCCCOC1=CC(=O)C(=O)C=C1C.
What is the InChIKey of 4-hexadecoxy-5-methylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is QMZMDJDGADJVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-23-19-22(25)21(24)18-20(23)2/h18-19H,3-17H2,1-2H3.
What are the key properties of 4-hexadecoxy-5-methylcyclohexa-3,5-diene-1,2-dione?
4-hexadecoxy-5-methylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 362.55 g/mol, XLogP of 6.47, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecoxy-5-methylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 13076771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).