(15Z,18Z)-N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]triaconta-15,18-dienamide

C44H83NO3 — CID 138137778

About (15Z,18Z)-N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]triaconta-15,18-dienamide

(15Z,18Z)-N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]triaconta-15,18-dienamide (PubChem CID 138137778) has the molecular formula C44H83NO3 and a molecular weight of 674.15 g/mol. Its IUPAC name is (15Z,18Z)-N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]triaconta-15,18-dienamide.

Molecular Properties

• Compound Name: (15Z,18Z)-N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]triaconta-15,18-dienamide
• PubChem CID: 138137778
• Molecular Formula: C44H83NO3
• Molecular Weight: 674.15 g/mol
• Exact Mass: 673.64
• IUPAC Name: (15Z,18Z)-N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]triaconta-15,18-dienamide
• SMILES: CCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC
• InChI: InChI=1S/C44H83NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-12-10-8-6-4-2/h18-19,21-22,37,39,42-43,46-47H,3-17,20,23-36,38,40-41H2,1-2H3,(H,45,48)/b19-18-,22-21-,39-37+
• InChIKey: CQHLXOGAKJQEKQ-NMGIAPHYSA-N
• XLogP: 13.02
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 38
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.15
LogP ≤ 5	13.02
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 (15Z,18Z)-N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]triaconta-15,18-dienamide?

The IUPAC name of (15Z,18Z)-N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]triaconta-15,18-dienamide (CID 138137778) is (15Z,18Z)-N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]triaconta-15,18-dienamide.

What is the SMILES notation for (15Z,18Z)-N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]triaconta-15,18-dienamide?

The canonical SMILES for (15Z,18Z)-N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]triaconta-15,18-dienamide is CCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC.

What is the InChIKey of (15Z,18Z)-N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]triaconta-15,18-dienamide?

The InChIKey is CQHLXOGAKJQEKQ-NMGIAPHYSA-N. The full InChI is InChI=1S/C44H83NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-12-10-8-6-4-2/h18-19,21-22,37,39,42-43,46-47H,3-17,20,23-36,38,40-41H2,1-2H3,(H,45,48)/b19-18-,22-21-,39-37+.

What are the key properties of (15Z,18Z)-N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]triaconta-15,18-dienamide?

(15Z,18Z)-N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]triaconta-15,18-dienamide has a molecular weight of 674.15 g/mol, XLogP of 13.02, 38 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (15Z,18Z)-N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]triaconta-15,18-dienamide is sourced from PubChem (CID 138137778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).