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

C33H59NO3 — CID 138215073

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

(10Z,12Z)-N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]octadeca-10,12-dienamide (PubChem CID 138215073) has the molecular formula C33H59NO3 and a molecular weight of 517.84 g/mol. Its IUPAC name is (10Z,12Z)-N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]octadeca-10,12-dienamide.

Molecular Properties

• Compound Name: (10Z,12Z)-N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]octadeca-10,12-dienamide
• PubChem CID: 138215073
• Molecular Formula: C33H59NO3
• Molecular Weight: 517.84 g/mol
• Exact Mass: 517.45
• IUPAC Name: (10Z,12Z)-N-[(4E,8E)-1,3-dihydroxypentadeca-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/CCCCCC
• InChI: InChI=1S/C33H59NO3/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-33(37)34-31(30-35)32(36)28-26-24-22-20-14-12-10-8-6-4-2/h11,13-16,20,26,28,31-32,35-36H,3-10,12,17-19,21-25,27,29-30H2,1-2H3,(H,34,37)/b13-11-,16-15-,20-14+,28-26+
• InChIKey: MVUGEIJCSNJAJS-PBSRWZMUSA-N
• XLogP: 8.50
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 26
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.84
LogP ≤ 5	8.50
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-dihydroxypentadeca-4,8-dien-2-yl]octadeca-10,12-dienamide?

The IUPAC name of (10Z,12Z)-N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]octadeca-10,12-dienamide (CID 138215073) is (10Z,12Z)-N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]octadeca-10,12-dienamide.

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

The canonical SMILES for (10Z,12Z)-N-[(4E,8E)-1,3-dihydroxypentadeca-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/CCCCCC.

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

The InChIKey is MVUGEIJCSNJAJS-PBSRWZMUSA-N. The full InChI is InChI=1S/C33H59NO3/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-33(37)34-31(30-35)32(36)28-26-24-22-20-14-12-10-8-6-4-2/h11,13-16,20,26,28,31-32,35-36H,3-10,12,17-19,21-25,27,29-30H2,1-2H3,(H,34,37)/b13-11-,16-15-,20-14+,28-26+.

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

(10Z,12Z)-N-[(4E,8E)-1,3-dihydroxypentadeca-4,8-dien-2-yl]octadeca-10,12-dienamide has a molecular weight of 517.84 g/mol, XLogP of 8.50, 26 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-dihydroxypentadeca-4,8-dien-2-yl]octadeca-10,12-dienamide is sourced from PubChem (CID 138215073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).