5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene

C26H44O3 — CID 22618957

IUPAC5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC1CCC(C(C)C)C(OC2C3C=CC(O3)C2OC2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C26H44O3/c1-15(2)19-9-7-17(5)13-23(19)28-25-21-11-12-22(27-21)26(25)29-24-14-18(6)8-10-20(24)16(3)4/h11-12,15-26H,7-10,13-14H2,1-6H3
InChIKeyCPIFFIAWKPETFG-UHFFFAOYSA-N
MW404.64 g/mol
LogP6.02
Rot. Bonds6

About 5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene

5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 22618957) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is 5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID22618957
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Name5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC1CCC(C(C)C)C(OC2C3C=CC(O3)C2OC2CC(C)CCC2C(C)C)C1
InChIInChI=1S/C26H44O3/c1-15(2)19-9-7-17(5)13-23(19)28-25-21-11-12-22(27-21)26(25)29-24-14-18(6)8-10-20(24)16(3)4/h11-12,15-26H,7-10,13-14H2,1-6H3
InChIKeyCPIFFIAWKPETFG-UHFFFAOYSA-N
XLogP6.02
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene 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 5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene (CID 22618957) is 5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene is CC1CCC(C(C)C)C(OC2C3C=CC(O3)C2OC2CC(C)CCC2C(C)C)C1.
What is the InChIKey of 5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is CPIFFIAWKPETFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O3/c1-15(2)19-9-7-17(5)13-23(19)28-25-21-11-12-22(27-21)26(25)29-24-14-18(6)8-10-20(24)16(3)4/h11-12,15-26H,7-10,13-14H2,1-6H3.
What are the key properties of 5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene?
5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 404.64 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 22618957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).