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

C41H67NO3 — CID 164500637

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

(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]hexacosa-5,8,11,14,17,20,23-heptaenamide (PubChem CID 164500637) has the molecular formula C41H67NO3 and a molecular weight of 621.99 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]hexacosa-5,8,11,14,17,20,23-heptaenamide.

Molecular Properties

• Compound Name: (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]hexacosa-5,8,11,14,17,20,23-heptaenamide
• PubChem CID: 164500637
• Molecular Formula: C41H67NO3
• Molecular Weight: 621.99 g/mol
• Exact Mass: 621.51
• IUPAC Name: (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-N-[(E)-1,3-dihydroxypentadec-4-en-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/CCCCCCCCCC
• InChI: InChI=1S/C41H67NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,25-26,29,31,34,36,39-40,43-44H,3-4,6,8-10,12,14-15,18,21,24,27-28,30,32-33,35,37-38H2,1-2H3,(H,42,45)/b7-5-,13-11-,17-16-,20-19-,23-22-,26-25-,31-29-,36-34+
• InChIKey: ZGPYRLGGBIFMJD-OUEMPGBWSA-N
• XLogP: 10.73
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 30
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.99
LogP ≤ 5	10.73
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-[(E)-1,3-dihydroxypentadec-4-en-2-yl]hexacosa-5,8,11,14,17,20,23-heptaenamide?

The IUPAC name of (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]hexacosa-5,8,11,14,17,20,23-heptaenamide (CID 164500637) is (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-N-[(E)-1,3-dihydroxypentadec-4-en-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-[(E)-1,3-dihydroxypentadec-4-en-2-yl]hexacosa-5,8,11,14,17,20,23-heptaenamide?

The canonical SMILES for (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-N-[(E)-1,3-dihydroxypentadec-4-en-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/CCCCCCCCCC.

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

The InChIKey is ZGPYRLGGBIFMJD-OUEMPGBWSA-N. The full InChI is InChI=1S/C41H67NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,25-26,29,31,34,36,39-40,43-44H,3-4,6,8-10,12,14-15,18,21,24,27-28,30,32-33,35,37-38H2,1-2H3,(H,42,45)/b7-5-,13-11-,17-16-,20-19-,23-22-,26-25-,31-29-,36-34+.

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

(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]hexacosa-5,8,11,14,17,20,23-heptaenamide has a molecular weight of 621.99 g/mol, XLogP of 10.73, 30 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-[(E)-1,3-dihydroxypentadec-4-en-2-yl]hexacosa-5,8,11,14,17,20,23-heptaenamide is sourced from PubChem (CID 164500637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).