1-cyclohexyl-4-methoxycyclohexa-1,4-diene

C13H20O — CID 24976041

IUPAC1-cyclohexyl-4-methoxycyclohexa-1,4-diene
SMILESCOC1=CCC(C2CCCCC2)=CC1
InChIInChI=1S/C13H20O/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h7,10-11H,2-6,8-9H2,1H3
InChIKeyKJXMYJFAICIVBD-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.82
Rot. Bonds2

About 1-cyclohexyl-4-methoxycyclohexa-1,4-diene

1-cyclohexyl-4-methoxycyclohexa-1,4-diene (PubChem CID 24976041) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 1-cyclohexyl-4-methoxycyclohexa-1,4-diene.

Molecular Properties

Compound Name1-cyclohexyl-4-methoxycyclohexa-1,4-diene
PubChem CID24976041
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name1-cyclohexyl-4-methoxycyclohexa-1,4-diene
SMILESCOC1=CCC(C2CCCCC2)=CC1
InChIInChI=1S/C13H20O/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h7,10-11H,2-6,8-9H2,1H3
InChIKeyKJXMYJFAICIVBD-UHFFFAOYSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-cyclohexyl-4-methoxycyclohexa-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 1-cyclohexyl-4-methoxycyclohexa-1,4-diene?
The IUPAC name of 1-cyclohexyl-4-methoxycyclohexa-1,4-diene (CID 24976041) is 1-cyclohexyl-4-methoxycyclohexa-1,4-diene.
What is the SMILES notation for 1-cyclohexyl-4-methoxycyclohexa-1,4-diene?
The canonical SMILES for 1-cyclohexyl-4-methoxycyclohexa-1,4-diene is COC1=CCC(C2CCCCC2)=CC1.
What is the InChIKey of 1-cyclohexyl-4-methoxycyclohexa-1,4-diene?
The InChIKey is KJXMYJFAICIVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h7,10-11H,2-6,8-9H2,1H3.
What are the key properties of 1-cyclohexyl-4-methoxycyclohexa-1,4-diene?
1-cyclohexyl-4-methoxycyclohexa-1,4-diene has a molecular weight of 192.30 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-methoxycyclohexa-1,4-diene is sourced from PubChem (CID 24976041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).