(11Z,14Z)-N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]hexacosa-11,14-dienamide

C43H79NO3 — CID 138317375

About (11Z,14Z)-N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]hexacosa-11,14-dienamide

(11Z,14Z)-N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]hexacosa-11,14-dienamide (PubChem CID 138317375) has the molecular formula C43H79NO3 and a molecular weight of 658.11 g/mol. Its IUPAC name is (11Z,14Z)-N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]hexacosa-11,14-dienamide.

Molecular Properties

• Compound Name: (11Z,14Z)-N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]hexacosa-11,14-dienamide
• PubChem CID: 138317375
• Molecular Formula: C43H79NO3
• Molecular Weight: 658.11 g/mol
• Exact Mass: 657.61
• IUPAC Name: (11Z,14Z)-N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]hexacosa-11,14-dienamide
• SMILES: CCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC
• InChI: InChI=1S/C43H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(47)44-41(40-45)42(46)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h20-21,23-24,28,30,36,38,41-42,45-46H,3-19,22,25-27,29,31-35,37,39-40H2,1-2H3,(H,44,47)/b21-20-,24-23-,30-28+,38-36+
• InChIKey: ZVBSKUOCJDIZFT-RJCVWTDJSA-N
• XLogP: 12.40
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 36
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.11
LogP ≤ 5	12.40
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 (11Z,14Z)-N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]hexacosa-11,14-dienamide?

The IUPAC name of (11Z,14Z)-N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]hexacosa-11,14-dienamide (CID 138317375) is (11Z,14Z)-N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]hexacosa-11,14-dienamide.

What is the SMILES notation for (11Z,14Z)-N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]hexacosa-11,14-dienamide?

The canonical SMILES for (11Z,14Z)-N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]hexacosa-11,14-dienamide is CCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC.

What is the InChIKey of (11Z,14Z)-N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]hexacosa-11,14-dienamide?

The InChIKey is ZVBSKUOCJDIZFT-RJCVWTDJSA-N. The full InChI is InChI=1S/C43H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(47)44-41(40-45)42(46)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h20-21,23-24,28,30,36,38,41-42,45-46H,3-19,22,25-27,29,31-35,37,39-40H2,1-2H3,(H,44,47)/b21-20-,24-23-,30-28+,38-36+.

What are the key properties of (11Z,14Z)-N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]hexacosa-11,14-dienamide?

(11Z,14Z)-N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]hexacosa-11,14-dienamide has a molecular weight of 658.11 g/mol, XLogP of 12.40, 36 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (11Z,14Z)-N-[(4E,8E)-1,3-dihydroxyheptadeca-4,8-dien-2-yl]hexacosa-11,14-dienamide is sourced from PubChem (CID 138317375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).