[4-[6-ethoxy-4-ethyl-2,6-dimethyl-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate

C25H48O4 — CID 155277270

About [4-[6-ethoxy-4-ethyl-2,6-dimethyl-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate

[4-[6-ethoxy-4-ethyl-2,6-dimethyl-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate (PubChem CID 155277270) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is [4-[6-ethoxy-4-ethyl-2,6-dimethyl-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate.

Molecular Properties

• Compound Name: [4-[6-ethoxy-4-ethyl-2,6-dimethyl-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate
• PubChem CID: 155277270
• Molecular Formula: C25H48O4
• Molecular Weight: 412.66 g/mol
• Exact Mass: 412.36
• IUPAC Name: [4-[6-ethoxy-4-ethyl-2,6-dimethyl-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate
• SMILES: C=CC(=O)OC(C)(C)CCOC(C)(C)CC(CC)(CC(C)C)CC(C)(C)OCC
• InChI: InChI=1S/C25H48O4/c1-12-21(26)29-22(6,7)15-16-28-24(10,11)19-25(13-2,17-20(4)5)18-23(8,9)27-14-3/h12,20H,1,13-19H2,2-11H3
• InChIKey: WOQQMXGRQVTXFP-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.66
LogP ≤ 5	6.72
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 [4-[6-ethoxy-4-ethyl-2,6-dimethyl-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate?

The IUPAC name of [4-[6-ethoxy-4-ethyl-2,6-dimethyl-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate (CID 155277270) is [4-[6-ethoxy-4-ethyl-2,6-dimethyl-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate.

What is the SMILES notation for [4-[6-ethoxy-4-ethyl-2,6-dimethyl-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate?

The canonical SMILES for [4-[6-ethoxy-4-ethyl-2,6-dimethyl-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate is C=CC(=O)OC(C)(C)CCOC(C)(C)CC(CC)(CC(C)C)CC(C)(C)OCC.

What is the InChIKey of [4-[6-ethoxy-4-ethyl-2,6-dimethyl-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate?

The InChIKey is WOQQMXGRQVTXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-12-21(26)29-22(6,7)15-16-28-24(10,11)19-25(13-2,17-20(4)5)18-23(8,9)27-14-3/h12,20H,1,13-19H2,2-11H3.

What are the key properties of [4-[6-ethoxy-4-ethyl-2,6-dimethyl-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate?

[4-[6-ethoxy-4-ethyl-2,6-dimethyl-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate has a molecular weight of 412.66 g/mol, XLogP of 6.72, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-ethoxy-4-ethyl-2,6-dimethyl-4-(2-methylpropyl)heptan-2-yl]oxy-2-methylbutan-2-yl] prop-2-enoate is sourced from PubChem (CID 155277270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).