N-[(4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-3-hydroxyhentriacontanamide

C49H95NO4 — CID 138228285

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

N-[(4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-3-hydroxyhentriacontanamide (PubChem CID 138228285) has the molecular formula C49H95NO4 and a molecular weight of 762.30 g/mol. Its IUPAC name is N-[(4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-3-hydroxyhentriacontanamide.

Molecular Properties

• Compound Name: N-[(4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-3-hydroxyhentriacontanamide
• PubChem CID: 138228285
• Molecular Formula: C49H95NO4
• Molecular Weight: 762.30 g/mol
• Exact Mass: 761.73
• IUPAC Name: N-[(4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-3-hydroxyhentriacontanamide
• SMILES: CCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H95NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-32-34-36-38-40-42-46(52)44-49(54)50-47(45-51)48(53)43-41-39-37-35-33-30-16-14-12-10-8-6-4-2/h33,35,41,43,46-48,51-53H,3-32,34,36-40,42,44-45H2,1-2H3,(H,50,54)/b35-33+,43-41+
• InChIKey: OLIXHCURRCPNGF-YKNDRTLESA-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-dihydroxyoctadeca-4,8-dien-2-yl]-3-hydroxyhentriacontanamide?

The IUPAC name of N-[(4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-3-hydroxyhentriacontanamide (CID 138228285) is N-[(4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-3-hydroxyhentriacontanamide.

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

The canonical SMILES for N-[(4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-3-hydroxyhentriacontanamide is CCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is OLIXHCURRCPNGF-YKNDRTLESA-N. The full InChI is InChI=1S/C49H95NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-32-34-36-38-40-42-46(52)44-49(54)50-47(45-51)48(53)43-41-39-37-35-33-30-16-14-12-10-8-6-4-2/h33,35,41,43,46-48,51-53H,3-32,34,36-40,42,44-45H2,1-2H3,(H,50,54)/b35-33+,43-41+.

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

N-[(4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-3-hydroxyhentriacontanamide 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-dihydroxyoctadeca-4,8-dien-2-yl]-3-hydroxyhentriacontanamide is sourced from PubChem (CID 138228285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).