(13Z,16Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]octacosa-13,16-dienamide

C42H77NO3 — CID 138179843

About (13Z,16Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]octacosa-13,16-dienamide

(13Z,16Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]octacosa-13,16-dienamide (PubChem CID 138179843) has the molecular formula C42H77NO3 and a molecular weight of 644.08 g/mol. Its IUPAC name is (13Z,16Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]octacosa-13,16-dienamide.

Molecular Properties

• Compound Name: (13Z,16Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]octacosa-13,16-dienamide
• PubChem CID: 138179843
• Molecular Formula: C42H77NO3
• Molecular Weight: 644.08 g/mol
• Exact Mass: 643.59
• IUPAC Name: (13Z,16Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]octacosa-13,16-dienamide
• SMILES: CCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC
• InChI: InChI=1S/C42H77NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-12-10-8-6-4-2/h12,18-19,21-22,29,35,37,40-41,44-45H,3-11,13-17,20,23-28,30-34,36,38-39H2,1-2H3,(H,43,46)/b19-18-,22-21-,29-12+,37-35+
• InChIKey: IQQFGIKSDZXSTB-COVMVGRSSA-N
• XLogP: 12.01
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 35
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.08
LogP ≤ 5	12.01
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 (13Z,16Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]octacosa-13,16-dienamide?

The IUPAC name of (13Z,16Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]octacosa-13,16-dienamide (CID 138179843) is (13Z,16Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]octacosa-13,16-dienamide.

What is the SMILES notation for (13Z,16Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]octacosa-13,16-dienamide?

The canonical SMILES for (13Z,16Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]octacosa-13,16-dienamide is CCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC.

What is the InChIKey of (13Z,16Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]octacosa-13,16-dienamide?

The InChIKey is IQQFGIKSDZXSTB-COVMVGRSSA-N. The full InChI is InChI=1S/C42H77NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-12-10-8-6-4-2/h12,18-19,21-22,29,35,37,40-41,44-45H,3-11,13-17,20,23-28,30-34,36,38-39H2,1-2H3,(H,43,46)/b19-18-,22-21-,29-12+,37-35+.

What are the key properties of (13Z,16Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]octacosa-13,16-dienamide?

(13Z,16Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]octacosa-13,16-dienamide has a molecular weight of 644.08 g/mol, XLogP of 12.01, 35 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (13Z,16Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]octacosa-13,16-dienamide is sourced from PubChem (CID 138179843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).