2-ethenoxy-3-methylcyclohexa-1,3-diene

C9H12O — CID 143020941

IUPAC2-ethenoxy-3-methylcyclohexa-1,3-diene
SMILESC=COC1=CCCC=C1C
InChIInChI=1S/C9H12O/c1-3-10-9-7-5-4-6-8(9)2/h3,6-7H,1,4-5H2,2H3
InChIKeyRRRYVXAJISNCKS-UHFFFAOYSA-N
MW136.19 g/mol
LogP2.77
Rot. Bonds2

About 2-ethenoxy-3-methylcyclohexa-1,3-diene

2-ethenoxy-3-methylcyclohexa-1,3-diene (PubChem CID 143020941) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 2-ethenoxy-3-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-ethenoxy-3-methylcyclohexa-1,3-diene
PubChem CID143020941
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name2-ethenoxy-3-methylcyclohexa-1,3-diene
SMILESC=COC1=CCCC=C1C
InChIInChI=1S/C9H12O/c1-3-10-9-7-5-4-6-8(9)2/h3,6-7H,1,4-5H2,2H3
InChIKeyRRRYVXAJISNCKS-UHFFFAOYSA-N
XLogP2.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2-ethenoxy-3-methylcyclohexa-1,3-diene 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-ethenoxy-3-methylcyclohexa-1,3-diene?
The IUPAC name of 2-ethenoxy-3-methylcyclohexa-1,3-diene (CID 143020941) is 2-ethenoxy-3-methylcyclohexa-1,3-diene.
What is the SMILES notation for 2-ethenoxy-3-methylcyclohexa-1,3-diene?
The canonical SMILES for 2-ethenoxy-3-methylcyclohexa-1,3-diene is C=COC1=CCCC=C1C.
What is the InChIKey of 2-ethenoxy-3-methylcyclohexa-1,3-diene?
The InChIKey is RRRYVXAJISNCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-3-10-9-7-5-4-6-8(9)2/h3,6-7H,1,4-5H2,2H3.
What are the key properties of 2-ethenoxy-3-methylcyclohexa-1,3-diene?
2-ethenoxy-3-methylcyclohexa-1,3-diene has a molecular weight of 136.19 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenoxy-3-methylcyclohexa-1,3-diene is sourced from PubChem (CID 143020941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).