2-hex-5-enoxy-5-methylcyclohexa-2,5-diene-1,4-dione

C13H16O3 — CID 71485972

IUPAC2-hex-5-enoxy-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESC=CCCCCOC1=CC(=O)C(C)=CC1=O
InChIInChI=1S/C13H16O3/c1-3-4-5-6-7-16-13-9-11(14)10(2)8-12(13)15/h3,8-9H,1,4-7H2,2H3
InChIKeyYIWXNSWYSSTAPC-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.34
Rot. Bonds6

About 2-hex-5-enoxy-5-methylcyclohexa-2,5-diene-1,4-dione

2-hex-5-enoxy-5-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 71485972) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-hex-5-enoxy-5-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-hex-5-enoxy-5-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID71485972
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-hex-5-enoxy-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESC=CCCCCOC1=CC(=O)C(C)=CC1=O
InChIInChI=1S/C13H16O3/c1-3-4-5-6-7-16-13-9-11(14)10(2)8-12(13)15/h3,8-9H,1,4-7H2,2H3
InChIKeyYIWXNSWYSSTAPC-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-hex-5-enoxy-5-methylcyclohexa-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-hex-5-enoxy-5-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-hex-5-enoxy-5-methylcyclohexa-2,5-diene-1,4-dione (CID 71485972) is 2-hex-5-enoxy-5-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-hex-5-enoxy-5-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-hex-5-enoxy-5-methylcyclohexa-2,5-diene-1,4-dione is C=CCCCCOC1=CC(=O)C(C)=CC1=O.
What is the InChIKey of 2-hex-5-enoxy-5-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is YIWXNSWYSSTAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-4-5-6-7-16-13-9-11(14)10(2)8-12(13)15/h3,8-9H,1,4-7H2,2H3.
What are the key properties of 2-hex-5-enoxy-5-methylcyclohexa-2,5-diene-1,4-dione?
2-hex-5-enoxy-5-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 220.27 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-5-enoxy-5-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 71485972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).