(11Z,14Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]icosa-11,14-dienamide

C42H79NO3 — CID 138256098

About (11Z,14Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]icosa-11,14-dienamide

(11Z,14Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]icosa-11,14-dienamide (PubChem CID 138256098) has the molecular formula C42H79NO3 and a molecular weight of 646.10 g/mol. Its IUPAC name is (11Z,14Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]icosa-11,14-dienamide.

Molecular Properties

• Compound Name: (11Z,14Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]icosa-11,14-dienamide
• PubChem CID: 138256098
• Molecular Formula: C42H79NO3
• Molecular Weight: 646.10 g/mol
• Exact Mass: 645.61
• IUPAC Name: (11Z,14Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]icosa-11,14-dienamide
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H79NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(45)40(39-44)43-42(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,35,37,40-41,44-45H,3-11,13,15-17,19,21-34,36,38-39H2,1-2H3,(H,43,46)/b14-12-,20-18-,37-35+
• InChIKey: RTNWIGXYSYYREW-QMXSPMJFSA-N
• XLogP: 12.24
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 36
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.10
LogP ≤ 5	12.24
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 (11Z,14Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]icosa-11,14-dienamide?

The IUPAC name of (11Z,14Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]icosa-11,14-dienamide (CID 138256098) is (11Z,14Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]icosa-11,14-dienamide.

What is the SMILES notation for (11Z,14Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]icosa-11,14-dienamide?

The canonical SMILES for (11Z,14Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]icosa-11,14-dienamide is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCC.

What is the InChIKey of (11Z,14Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]icosa-11,14-dienamide?

The InChIKey is RTNWIGXYSYYREW-QMXSPMJFSA-N. The full InChI is InChI=1S/C42H79NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(45)40(39-44)43-42(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,35,37,40-41,44-45H,3-11,13,15-17,19,21-34,36,38-39H2,1-2H3,(H,43,46)/b14-12-,20-18-,37-35+.

What are the key properties of (11Z,14Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]icosa-11,14-dienamide?

(11Z,14Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]icosa-11,14-dienamide has a molecular weight of 646.10 g/mol, XLogP of 12.24, 36 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (11Z,14Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]icosa-11,14-dienamide is sourced from PubChem (CID 138256098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).