2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid;2-methylpropan-2-amine

C28H49NO3 — CID 173108193

About 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid;2-methylpropan-2-amine

2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid;2-methylpropan-2-amine (PubChem CID 173108193) has the molecular formula C28H49NO3 and a molecular weight of 447.70 g/mol. Its IUPAC name is 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid;2-methylpropan-2-amine.

Molecular Properties

• Compound Name: 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid;2-methylpropan-2-amine
• PubChem CID: 173108193
• Molecular Formula: C28H49NO3
• Molecular Weight: 447.70 g/mol
• Exact Mass: 447.37
• IUPAC Name: 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid;2-methylpropan-2-amine
• SMILES: CC(C)(C)N.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)O
• InChI: InChI=1S/C24H38O3.C4H11N/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-23(4-2)24(25)26;1-4(2,3)5/h5-6,8-9,11-12,14-15,17-18,23H,3-4,7,10,13,16,19-22H2,1-2H3,(H,25,26);5H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-
• InChIKey: BONOCLDPUPSLKK-ROHLVPJTSA-N
• XLogP: 7.53
• TPSA: 72.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.70
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid;2-methylpropan-2-amine?

The IUPAC name of 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid;2-methylpropan-2-amine (CID 173108193) is 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid;2-methylpropan-2-amine.

What is the SMILES notation for 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid;2-methylpropan-2-amine?

The canonical SMILES for 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid;2-methylpropan-2-amine is CC(C)(C)N.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)O.

What is the InChIKey of 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid;2-methylpropan-2-amine?

The InChIKey is BONOCLDPUPSLKK-ROHLVPJTSA-N. The full InChI is InChI=1S/C24H38O3.C4H11N/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-23(4-2)24(25)26;1-4(2,3)5/h5-6,8-9,11-12,14-15,17-18,23H,3-4,7,10,13,16,19-22H2,1-2H3,(H,25,26);5H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-;.

What are the key properties of 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid;2-methylpropan-2-amine?

2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid;2-methylpropan-2-amine has a molecular weight of 447.70 g/mol, XLogP of 7.53, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid;2-methylpropan-2-amine is sourced from PubChem (CID 173108193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).