hexadecanoic acid;(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid

C46H83NO7 — CID 6475203

About hexadecanoic acid;(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid

hexadecanoic acid;(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid (PubChem CID 6475203) has the molecular formula C46H83NO7 and a molecular weight of 762.17 g/mol. Its IUPAC name is hexadecanoic acid;(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid.

Molecular Properties

• Compound Name: hexadecanoic acid;(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid
• PubChem CID: 6475203
• Molecular Formula: C46H83NO7
• Molecular Weight: 762.17 g/mol
• Exact Mass: 761.62
• IUPAC Name: hexadecanoic acid;(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid
• SMILES: C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O.CCCCCCCC/C=C/CCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C18H34O2.C16H32O2.C12H17NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-15H2,1H3,(H,17,18);2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b10-9+;;3-2+,6-5+/t;;10-,11-/m..1/s1
• InChIKey: FOTXIAXKENEHIM-LGTIZHIASA-N
• XLogP: 12.77
• TPSA: 147.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 36
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.17
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexadecanoic acid;(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid?

The IUPAC name of hexadecanoic acid;(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid (CID 6475203) is hexadecanoic acid;(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid.

What is the SMILES notation for hexadecanoic acid;(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid?

The canonical SMILES for hexadecanoic acid;(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid is C/C=C/C/C=C/CCC(=O)[C@H]1O[C@H]1C(N)=O.CCCCCCCC/C=C/CCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of hexadecanoic acid;(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid?

The InChIKey is FOTXIAXKENEHIM-LGTIZHIASA-N. The full InChI is InChI=1S/C18H34O2.C16H32O2.C12H17NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-15H2,1H3,(H,17,18);2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b10-9+;;3-2+,6-5+/t;;10-,11-/m..1/s1.

What are the key properties of hexadecanoic acid;(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid?

hexadecanoic acid;(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid has a molecular weight of 762.17 g/mol, XLogP of 12.77, 36 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for hexadecanoic acid;(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide;(E)-octadec-9-enoic acid is sourced from PubChem (CID 6475203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).