(Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-3-hydroxytricos-11-enamide

C37H69NO4 — CID 138243133

About (Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-3-hydroxytricos-11-enamide

(Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-3-hydroxytricos-11-enamide (PubChem CID 138243133) has the molecular formula C37H69NO4 and a molecular weight of 591.96 g/mol. Its IUPAC name is (Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-3-hydroxytricos-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-3-hydroxytricos-11-enamide
• PubChem CID: 138243133
• Molecular Formula: C37H69NO4
• Molecular Weight: 591.96 g/mol
• Exact Mass: 591.52
• IUPAC Name: (Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-3-hydroxytricos-11-enamide
• SMILES: CCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCC/C=C\CCCCCCCCCCC
• InChI: InChI=1S/C37H69NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-24-26-28-30-34(40)32-37(42)38-35(33-39)36(41)31-29-27-25-22-12-10-8-6-4-2/h12,18-19,22,29,31,34-36,39-41H,3-11,13-17,20-21,23-28,30,32-33H2,1-2H3,(H,38,42)/b19-18-,22-12+,31-29+
• InChIKey: QFEFNPRULQVPOJ-WKGPOMPLSA-N
• XLogP: 9.26
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 31
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.96
LogP ≤ 5	9.26
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 (Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-3-hydroxytricos-11-enamide?

The IUPAC name of (Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-3-hydroxytricos-11-enamide (CID 138243133) is (Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-3-hydroxytricos-11-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-3-hydroxytricos-11-enamide?

The canonical SMILES for (Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-3-hydroxytricos-11-enamide is CCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCC/C=C\CCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-3-hydroxytricos-11-enamide?

The InChIKey is QFEFNPRULQVPOJ-WKGPOMPLSA-N. The full InChI is InChI=1S/C37H69NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-24-26-28-30-34(40)32-37(42)38-35(33-39)36(41)31-29-27-25-22-12-10-8-6-4-2/h12,18-19,22,29,31,34-36,39-41H,3-11,13-17,20-21,23-28,30,32-33H2,1-2H3,(H,38,42)/b19-18-,22-12+,31-29+.

What are the key properties of (Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-3-hydroxytricos-11-enamide?

(Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-3-hydroxytricos-11-enamide has a molecular weight of 591.96 g/mol, XLogP of 9.26, 31 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]-3-hydroxytricos-11-enamide is sourced from PubChem (CID 138243133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).