N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-3-hydroxytritriacontanamide

C49H95NO4 — CID 138173993

About N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-3-hydroxytritriacontanamide

N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-3-hydroxytritriacontanamide (PubChem CID 138173993) has the molecular formula C49H95NO4 and a molecular weight of 762.30 g/mol. Its IUPAC name is N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-3-hydroxytritriacontanamide.

Molecular Properties

• Compound Name: N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-3-hydroxytritriacontanamide
• PubChem CID: 138173993
• Molecular Formula: C49H95NO4
• Molecular Weight: 762.30 g/mol
• Exact Mass: 761.73
• IUPAC Name: N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-3-hydroxytritriacontanamide
• SMILES: CCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H95NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-34-36-38-40-42-46(52)44-49(54)50-47(45-51)48(53)43-41-39-37-35-32-14-12-10-8-6-4-2/h32,35,41,43,46-48,51-53H,3-31,33-34,36-40,42,44-45H2,1-2H3,(H,50,54)/b35-32+,43-41+
• InChIKey: HYNPWPGXRBTONX-ZUEZPVMISA-N
• XLogP: 14.16
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 44
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.30
LogP ≤ 5	14.16
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 N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-3-hydroxytritriacontanamide?

The IUPAC name of N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-3-hydroxytritriacontanamide (CID 138173993) is N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-3-hydroxytritriacontanamide.

What is the SMILES notation for N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-3-hydroxytritriacontanamide?

The canonical SMILES for N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-3-hydroxytritriacontanamide is CCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-3-hydroxytritriacontanamide?

The InChIKey is HYNPWPGXRBTONX-ZUEZPVMISA-N. The full InChI is InChI=1S/C49H95NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-34-36-38-40-42-46(52)44-49(54)50-47(45-51)48(53)43-41-39-37-35-32-14-12-10-8-6-4-2/h32,35,41,43,46-48,51-53H,3-31,33-34,36-40,42,44-45H2,1-2H3,(H,50,54)/b35-32+,43-41+.

What are the key properties of N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-3-hydroxytritriacontanamide?

N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-3-hydroxytritriacontanamide has a molecular weight of 762.30 g/mol, XLogP of 14.16, 44 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-3-hydroxytritriacontanamide is sourced from PubChem (CID 138173993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).