(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-N-[(4E,8E)-1,3-dihydroxytrideca-4,8-dien-2-yl]hexacosa-5,8,11,14,17,20,23-heptaenamide

C39H61NO3 — CID 164509142

About (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-N-[(4E,8E)-1,3-dihydroxytrideca-4,8-dien-2-yl]hexacosa-5,8,11,14,17,20,23-heptaenamide

(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-N-[(4E,8E)-1,3-dihydroxytrideca-4,8-dien-2-yl]hexacosa-5,8,11,14,17,20,23-heptaenamide (PubChem CID 164509142) has the molecular formula C39H61NO3 and a molecular weight of 591.92 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-N-[(4E,8E)-1,3-dihydroxytrideca-4,8-dien-2-yl]hexacosa-5,8,11,14,17,20,23-heptaenamide.

Molecular Properties

• Compound Name: (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-N-[(4E,8E)-1,3-dihydroxytrideca-4,8-dien-2-yl]hexacosa-5,8,11,14,17,20,23-heptaenamide
• PubChem CID: 164509142
• Molecular Formula: C39H61NO3
• Molecular Weight: 591.92 g/mol
• Exact Mass: 591.47
• IUPAC Name: (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-N-[(4E,8E)-1,3-dihydroxytrideca-4,8-dien-2-yl]hexacosa-5,8,11,14,17,20,23-heptaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CCCC
• InChI: InChI=1S/C39H61NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-39(43)40-37(36-41)38(42)34-32-30-28-12-10-8-6-4-2/h5,7,10-13,15-16,18-19,21-22,24-25,27,29,32,34,37-38,41-42H,3-4,6,8-9,14,17,20,23,26,28,30-31,33,35-36H2,1-2H3,(H,40,43)/b7-5-,12-10+,13-11-,16-15-,19-18-,22-21-,25-24-,29-27-,34-32+
• InChIKey: ZXFKSTQQRXOHFP-RUIVWUOPSA-N
• XLogP: 9.72
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 27
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.92
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	3
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 (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-N-[(4E,8E)-1,3-dihydroxytrideca-4,8-dien-2-yl]hexacosa-5,8,11,14,17,20,23-heptaenamide?

The IUPAC name of (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-N-[(4E,8E)-1,3-dihydroxytrideca-4,8-dien-2-yl]hexacosa-5,8,11,14,17,20,23-heptaenamide (CID 164509142) is (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-N-[(4E,8E)-1,3-dihydroxytrideca-4,8-dien-2-yl]hexacosa-5,8,11,14,17,20,23-heptaenamide.

What is the SMILES notation for (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-N-[(4E,8E)-1,3-dihydroxytrideca-4,8-dien-2-yl]hexacosa-5,8,11,14,17,20,23-heptaenamide?

The canonical SMILES for (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-N-[(4E,8E)-1,3-dihydroxytrideca-4,8-dien-2-yl]hexacosa-5,8,11,14,17,20,23-heptaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CCCC.

What is the InChIKey of (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-N-[(4E,8E)-1,3-dihydroxytrideca-4,8-dien-2-yl]hexacosa-5,8,11,14,17,20,23-heptaenamide?

The InChIKey is ZXFKSTQQRXOHFP-RUIVWUOPSA-N. The full InChI is InChI=1S/C39H61NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-39(43)40-37(36-41)38(42)34-32-30-28-12-10-8-6-4-2/h5,7,10-13,15-16,18-19,21-22,24-25,27,29,32,34,37-38,41-42H,3-4,6,8-9,14,17,20,23,26,28,30-31,33,35-36H2,1-2H3,(H,40,43)/b7-5-,12-10+,13-11-,16-15-,19-18-,22-21-,25-24-,29-27-,34-32+.

What are the key properties of (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-N-[(4E,8E)-1,3-dihydroxytrideca-4,8-dien-2-yl]hexacosa-5,8,11,14,17,20,23-heptaenamide?

(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-N-[(4E,8E)-1,3-dihydroxytrideca-4,8-dien-2-yl]hexacosa-5,8,11,14,17,20,23-heptaenamide has a molecular weight of 591.92 g/mol, XLogP of 9.72, 27 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-N-[(4E,8E)-1,3-dihydroxytrideca-4,8-dien-2-yl]hexacosa-5,8,11,14,17,20,23-heptaenamide is sourced from PubChem (CID 164509142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).