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

C18H30O2 — CID 70171240

IUPAC5-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC1CCC(C(C)C)C(OCC2C3C=CC(O3)C2C)C1
InChIInChI=1S/C18H30O2/c1-11(2)14-6-5-12(3)9-18(14)19-10-15-13(4)16-7-8-17(15)20-16/h7-8,11-18H,5-6,9-10H2,1-4H3
InChIKeyXTKAGGQOSNDMTE-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.05
Rot. Bonds4

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

5-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 70171240) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 5-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID70171240
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name5-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC1CCC(C(C)C)C(OCC2C3C=CC(O3)C2C)C1
InChIInChI=1S/C18H30O2/c1-11(2)14-6-5-12(3)9-18(14)19-10-15-13(4)16-7-8-17(15)20-16/h7-8,11-18H,5-6,9-10H2,1-4H3
InChIKeyXTKAGGQOSNDMTE-UHFFFAOYSA-N
XLogP4.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-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-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene (CID 70171240) is 5-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene is CC1CCC(C(C)C)C(OCC2C3C=CC(O3)C2C)C1.
What is the InChIKey of 5-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is XTKAGGQOSNDMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-11(2)14-6-5-12(3)9-18(14)19-10-15-13(4)16-7-8-17(15)20-16/h7-8,11-18H,5-6,9-10H2,1-4H3.
What are the key properties of 5-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene?
5-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 278.44 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 70171240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).