N-[(2S,3R,4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]octadecanamide

C37H71NO3 — CID 134766517

About N-[(2S,3R,4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]octadecanamide

N-[(2S,3R,4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]octadecanamide (PubChem CID 134766517) has the molecular formula C37H71NO3 and a molecular weight of 577.98 g/mol. Its IUPAC name is N-[(2S,3R,4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]octadecanamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]octadecanamide
• PubChem CID: 134766517
• Molecular Formula: C37H71NO3
• Molecular Weight: 577.98 g/mol
• Exact Mass: 577.54
• IUPAC Name: N-[(2S,3R,4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]octadecanamide
• SMILES: CCCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C37H71NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)38-35(34-39)36(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,30,32,35-36,39-40H,3-21,23,25-29,31,33-34H2,1-2H3,(H,38,41)/b24-22+,32-30+/t35-,36+/m0/s1
• InChIKey: SGNKJLKZWPBHPE-INWNUWMJSA-N
• XLogP: 10.51
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 32
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.98
LogP ≤ 5	10.51
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 N-[(2S,3R,4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]octadecanamide?

The IUPAC name of N-[(2S,3R,4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]octadecanamide (CID 134766517) is N-[(2S,3R,4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]octadecanamide.

What is the SMILES notation for N-[(2S,3R,4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]octadecanamide?

The canonical SMILES for N-[(2S,3R,4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]octadecanamide is CCCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(2S,3R,4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]octadecanamide?

The InChIKey is SGNKJLKZWPBHPE-INWNUWMJSA-N. The full InChI is InChI=1S/C37H71NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)38-35(34-39)36(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,30,32,35-36,39-40H,3-21,23,25-29,31,33-34H2,1-2H3,(H,38,41)/b24-22+,32-30+/t35-,36+/m0/s1.

What are the key properties of N-[(2S,3R,4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]octadecanamide?

N-[(2S,3R,4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]octadecanamide has a molecular weight of 577.98 g/mol, XLogP of 10.51, 32 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4E,8E)-1,3-dihydroxynonadeca-4,8-dien-2-yl]octadecanamide is sourced from PubChem (CID 134766517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).