1-(but-1-enoxymethyl)-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane

C21H36O2 — CID 67898913

IUPAC1-(but-1-enoxymethyl)-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane
SMILESC=CCOCC1CCC(C2CCC(COC=CCC)CC2)CC1
InChIInChI=1S/C21H36O2/c1-3-5-15-23-17-19-8-12-21(13-9-19)20-10-6-18(7-11-20)16-22-14-4-2/h4-5,15,18-21H,2-3,6-14,16-17H2,1H3
InChIKeyBIRMFWWKKKWCPZ-UHFFFAOYSA-N
MW320.52 g/mol
LogP5.74
Rot. Bonds9

About 1-(but-1-enoxymethyl)-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane

1-(but-1-enoxymethyl)-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane (PubChem CID 67898913) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 1-(but-1-enoxymethyl)-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-(but-1-enoxymethyl)-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane
PubChem CID67898913
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name1-(but-1-enoxymethyl)-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane
SMILESC=CCOCC1CCC(C2CCC(COC=CCC)CC2)CC1
InChIInChI=1S/C21H36O2/c1-3-5-15-23-17-19-8-12-21(13-9-19)20-10-6-18(7-11-20)16-22-14-4-2/h4-5,15,18-21H,2-3,6-14,16-17H2,1H3
InChIKeyBIRMFWWKKKWCPZ-UHFFFAOYSA-N
XLogP5.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(but-1-enoxymethyl)-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane 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-(but-1-enoxymethyl)-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-(but-1-enoxymethyl)-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane (CID 67898913) is 1-(but-1-enoxymethyl)-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-(but-1-enoxymethyl)-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-(but-1-enoxymethyl)-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane is C=CCOCC1CCC(C2CCC(COC=CCC)CC2)CC1.
What is the InChIKey of 1-(but-1-enoxymethyl)-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane?
The InChIKey is BIRMFWWKKKWCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-3-5-15-23-17-19-8-12-21(13-9-19)20-10-6-18(7-11-20)16-22-14-4-2/h4-5,15,18-21H,2-3,6-14,16-17H2,1H3.
What are the key properties of 1-(but-1-enoxymethyl)-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane?
1-(but-1-enoxymethyl)-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane has a molecular weight of 320.52 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(but-1-enoxymethyl)-4-[4-(prop-2-enoxymethyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 67898913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).