(2-ethyl-3,3-dimethylbutyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C28H48O2 — CID 157454588

About (2-ethyl-3,3-dimethylbutyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

(2-ethyl-3,3-dimethylbutyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 157454588) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is (2-ethyl-3,3-dimethylbutyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: (2-ethyl-3,3-dimethylbutyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 157454588
• Molecular Formula: C28H48O2
• Molecular Weight: 416.69 g/mol
• Exact Mass: 416.37
• IUPAC Name: (2-ethyl-3,3-dimethylbutyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(CC)C(C)(C)C
• InChI: InChI=1S/C28H48O2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(29)30-25-26(7-2)28(3,4)5/h11-12,14-15,17-18,20-21,26H,6-10,13,16,19,22-25H2,1-5H3/b12-11-,15-14-,18-17-,21-20-
• InChIKey: AWDJOALARKLGLL-FORXSXPXSA-N
• XLogP: 8.75
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 17
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.69
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-3,3-dimethylbutyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of (2-ethyl-3,3-dimethylbutyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 157454588) is (2-ethyl-3,3-dimethylbutyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for (2-ethyl-3,3-dimethylbutyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for (2-ethyl-3,3-dimethylbutyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(CC)C(C)(C)C.

What is the InChIKey of (2-ethyl-3,3-dimethylbutyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The InChIKey is AWDJOALARKLGLL-FORXSXPXSA-N. The full InChI is InChI=1S/C28H48O2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27(29)30-25-26(7-2)28(3,4)5/h11-12,14-15,17-18,20-21,26H,6-10,13,16,19,22-25H2,1-5H3/b12-11-,15-14-,18-17-,21-20-.

What are the key properties of (2-ethyl-3,3-dimethylbutyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

(2-ethyl-3,3-dimethylbutyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 416.69 g/mol, XLogP of 8.75, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2-ethyl-3,3-dimethylbutyl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 157454588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).