4-methoxy-1,2-dimethylcyclohexa-1,4-diene

C9H14O — CID 12614030

IUPAC4-methoxy-1,2-dimethylcyclohexa-1,4-diene
SMILESCOC1=CCC(C)=C(C)C1
InChIInChI=1S/C9H14O/c1-7-4-5-9(10-3)6-8(7)2/h5H,4,6H2,1-3H3
InChIKeyKSUKHOXOUDHEAP-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.65
Rot. Bonds1

About 4-methoxy-1,2-dimethylcyclohexa-1,4-diene

4-methoxy-1,2-dimethylcyclohexa-1,4-diene (PubChem CID 12614030) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 4-methoxy-1,2-dimethylcyclohexa-1,4-diene.

Molecular Properties

Compound Name4-methoxy-1,2-dimethylcyclohexa-1,4-diene
PubChem CID12614030
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name4-methoxy-1,2-dimethylcyclohexa-1,4-diene
SMILESCOC1=CCC(C)=C(C)C1
InChIInChI=1S/C9H14O/c1-7-4-5-9(10-3)6-8(7)2/h5H,4,6H2,1-3H3
InChIKeyKSUKHOXOUDHEAP-UHFFFAOYSA-N
XLogP2.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-methoxy-1,2-dimethylcyclohexa-1,4-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 4-methoxy-1,2-dimethylcyclohexa-1,4-diene?
The IUPAC name of 4-methoxy-1,2-dimethylcyclohexa-1,4-diene (CID 12614030) is 4-methoxy-1,2-dimethylcyclohexa-1,4-diene.
What is the SMILES notation for 4-methoxy-1,2-dimethylcyclohexa-1,4-diene?
The canonical SMILES for 4-methoxy-1,2-dimethylcyclohexa-1,4-diene is COC1=CCC(C)=C(C)C1.
What is the InChIKey of 4-methoxy-1,2-dimethylcyclohexa-1,4-diene?
The InChIKey is KSUKHOXOUDHEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-7-4-5-9(10-3)6-8(7)2/h5H,4,6H2,1-3H3.
What are the key properties of 4-methoxy-1,2-dimethylcyclohexa-1,4-diene?
4-methoxy-1,2-dimethylcyclohexa-1,4-diene has a molecular weight of 138.21 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1,2-dimethylcyclohexa-1,4-diene is sourced from PubChem (CID 12614030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).