(2R)-N-[(2S,3R)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide

C35H67NO4 — CID 90988178

About (2R)-N-[(2S,3R)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide

(2R)-N-[(2S,3R)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide (PubChem CID 90988178) has the molecular formula C35H67NO4 and a molecular weight of 565.92 g/mol. Its IUPAC name is (2R)-N-[(2S,3R)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S,3R)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide
• PubChem CID: 90988178
• Molecular Formula: C35H67NO4
• Molecular Weight: 565.92 g/mol
• Exact Mass: 565.51
• IUPAC Name: (2R)-N-[(2S,3R)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide
• SMILES: CCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)C=CCCC=C(C)CCCCCCCCC
• InChI: InChI=1S/C35H67NO4/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-34(39)35(40)36-32(30-37)33(38)28-25-21-23-27-31(3)26-22-19-17-11-9-7-5-2/h25,27-28,32-34,37-39H,4-24,26,29-30H2,1-3H3,(H,36,40)/t32-,33+,34+/m0/s1
• InChIKey: ZVEQCJWYRWKARO-LBFZIJHGSA-N
• XLogP: 8.70
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 29
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.92
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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 (2R)-N-[(2S,3R)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide?

The IUPAC name of (2R)-N-[(2S,3R)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide (CID 90988178) is (2R)-N-[(2S,3R)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide.

What is the SMILES notation for (2R)-N-[(2S,3R)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide?

The canonical SMILES for (2R)-N-[(2S,3R)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide is CCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)C=CCCC=C(C)CCCCCCCCC.

What is the InChIKey of (2R)-N-[(2S,3R)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide?

The InChIKey is ZVEQCJWYRWKARO-LBFZIJHGSA-N. The full InChI is InChI=1S/C35H67NO4/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-34(39)35(40)36-32(30-37)33(38)28-25-21-23-27-31(3)26-22-19-17-11-9-7-5-2/h25,27-28,32-34,37-39H,4-24,26,29-30H2,1-3H3,(H,36,40)/t32-,33+,34+/m0/s1.

What are the key properties of (2R)-N-[(2S,3R)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide?

(2R)-N-[(2S,3R)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide has a molecular weight of 565.92 g/mol, XLogP of 8.70, 29 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S,3R)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide is sourced from PubChem (CID 90988178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).