2-methoxy-6-propylcyclohexa-2,5-diene-1,4-dione

C10H12O3 — CID 3084231

IUPAC2-methoxy-6-propylcyclohexa-2,5-diene-1,4-dione
SMILESCCCC1=CC(=O)C=C(OC)C1=O
InChIInChI=1S/C10H12O3/c1-3-4-7-5-8(11)6-9(13-2)10(7)12/h5-6H,3-4H2,1-2H3
InChIKeyLDSWZTLIQOJYJT-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.39
Rot. Bonds3

About 2-methoxy-6-propylcyclohexa-2,5-diene-1,4-dione

2-methoxy-6-propylcyclohexa-2,5-diene-1,4-dione (PubChem CID 3084231) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 2-methoxy-6-propylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methoxy-6-propylcyclohexa-2,5-diene-1,4-dione
PubChem CID3084231
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name2-methoxy-6-propylcyclohexa-2,5-diene-1,4-dione
SMILESCCCC1=CC(=O)C=C(OC)C1=O
InChIInChI=1S/C10H12O3/c1-3-4-7-5-8(11)6-9(13-2)10(7)12/h5-6H,3-4H2,1-2H3
InChIKeyLDSWZTLIQOJYJT-UHFFFAOYSA-N
XLogP1.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2-methoxy-6-propylcyclohexa-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 2-methoxy-6-propylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methoxy-6-propylcyclohexa-2,5-diene-1,4-dione (CID 3084231) is 2-methoxy-6-propylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methoxy-6-propylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methoxy-6-propylcyclohexa-2,5-diene-1,4-dione is CCCC1=CC(=O)C=C(OC)C1=O.
What is the InChIKey of 2-methoxy-6-propylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is LDSWZTLIQOJYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-3-4-7-5-8(11)6-9(13-2)10(7)12/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-methoxy-6-propylcyclohexa-2,5-diene-1,4-dione?
2-methoxy-6-propylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 180.20 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-propylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 3084231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).