[1-[4-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]cyclohexyl] 2-methylprop-2-enoate

C18H28O4 — CID 58734480

About [1-[4-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]cyclohexyl] 2-methylprop-2-enoate

[1-[4-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]cyclohexyl] 2-methylprop-2-enoate (PubChem CID 58734480) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is [1-[4-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [1-[4-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]cyclohexyl] 2-methylprop-2-enoate
• PubChem CID: 58734480
• Molecular Formula: C18H28O4
• Molecular Weight: 308.42 g/mol
• Exact Mass: 308.20
• IUPAC Name: [1-[4-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]cyclohexyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC1(C2CC3(COC)CCC2O3)CCCCC1
• InChI: InChI=1S/C18H28O4/c1-13(2)16(19)22-18(8-5-4-6-9-18)14-11-17(12-20-3)10-7-15(14)21-17/h14-15H,1,4-12H2,2-3H3
• InChIKey: KHGJXSXVHFFAFL-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.42
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]cyclohexyl] 2-methylprop-2-enoate?

The IUPAC name of [1-[4-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]cyclohexyl] 2-methylprop-2-enoate (CID 58734480) is [1-[4-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]cyclohexyl] 2-methylprop-2-enoate.

What is the SMILES notation for [1-[4-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]cyclohexyl] 2-methylprop-2-enoate?

The canonical SMILES for [1-[4-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C2CC3(COC)CCC2O3)CCCCC1.

What is the InChIKey of [1-[4-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]cyclohexyl] 2-methylprop-2-enoate?

The InChIKey is KHGJXSXVHFFAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-13(2)16(19)22-18(8-5-4-6-9-18)14-11-17(12-20-3)10-7-15(14)21-17/h14-15H,1,4-12H2,2-3H3.

What are the key properties of [1-[4-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]cyclohexyl] 2-methylprop-2-enoate?

[1-[4-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 308.42 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58734480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).