(10Z,12Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadeca-10,12-dienamide

C46H85NO3 — CID 138315399

About (10Z,12Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadeca-10,12-dienamide

(10Z,12Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadeca-10,12-dienamide (PubChem CID 138315399) has the molecular formula C46H85NO3 and a molecular weight of 700.19 g/mol. Its IUPAC name is (10Z,12Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadeca-10,12-dienamide.

Molecular Properties

• Compound Name: (10Z,12Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadeca-10,12-dienamide
• PubChem CID: 138315399
• Molecular Formula: C46H85NO3
• Molecular Weight: 700.19 g/mol
• Exact Mass: 699.65
• IUPAC Name: (10Z,12Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadeca-10,12-dienamide
• SMILES: CCCCC/C=C\C=C/CCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H85NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-45(49)44(43-48)47-46(50)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h12,14,16,18,31,33,39,41,44-45,48-49H,3-11,13,15,17,19-30,32,34-38,40,42-43H2,1-2H3,(H,47,50)/b14-12-,18-16-,33-31+,41-39+
• InChIKey: ZOWVPLCQRNWGEB-ANWWZCQTSA-N
• XLogP: 13.57
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 39
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.19
LogP ≤ 5	13.57
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10Z,12Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadeca-10,12-dienamide?

The IUPAC name of (10Z,12Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadeca-10,12-dienamide (CID 138315399) is (10Z,12Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadeca-10,12-dienamide.

What is the SMILES notation for (10Z,12Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadeca-10,12-dienamide?

The canonical SMILES for (10Z,12Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadeca-10,12-dienamide is CCCCC/C=C\C=C/CCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (10Z,12Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadeca-10,12-dienamide?

The InChIKey is ZOWVPLCQRNWGEB-ANWWZCQTSA-N. The full InChI is InChI=1S/C46H85NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-45(49)44(43-48)47-46(50)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h12,14,16,18,31,33,39,41,44-45,48-49H,3-11,13,15,17,19-30,32,34-38,40,42-43H2,1-2H3,(H,47,50)/b14-12-,18-16-,33-31+,41-39+.

What are the key properties of (10Z,12Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadeca-10,12-dienamide?

(10Z,12Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadeca-10,12-dienamide has a molecular weight of 700.19 g/mol, XLogP of 13.57, 39 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (10Z,12Z)-N-[(4E,8E)-1,3-dihydroxyoctacosa-4,8-dien-2-yl]octadeca-10,12-dienamide is sourced from PubChem (CID 138315399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).