(Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxynonacos-14-enamide

C45H83NO4 — CID 138134708

About (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxynonacos-14-enamide

(Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxynonacos-14-enamide (PubChem CID 138134708) has the molecular formula C45H83NO4 and a molecular weight of 702.16 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxynonacos-14-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxynonacos-14-enamide
• PubChem CID: 138134708
• Molecular Formula: C45H83NO4
• Molecular Weight: 702.16 g/mol
• Exact Mass: 701.63
• IUPAC Name: (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxynonacos-14-enamide
• SMILES: CCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCC/C=C\CCCCCCCCCCCCCC
• InChI: InChI=1S/C45H83NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-42(48)40-45(50)46-43(41-47)44(49)39-37-35-33-31-28-14-12-10-8-6-4-2/h8,10,22-23,28,31,37,39,42-44,47-49H,3-7,9,11-21,24-27,29-30,32-36,38,40-41H2,1-2H3,(H,46,50)/b10-8+,23-22-,31-28+,39-37+
• InChIKey: CGQMVHWUJCGMBE-KFLZNSQCSA-N
• XLogP: 12.15
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 38
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.16
LogP ≤ 5	12.15
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,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxynonacos-14-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxynonacos-14-enamide (CID 138134708) is (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxynonacos-14-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxynonacos-14-enamide?

The canonical SMILES for (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxynonacos-14-enamide is CCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCC/C=C\CCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxynonacos-14-enamide?

The InChIKey is CGQMVHWUJCGMBE-KFLZNSQCSA-N. The full InChI is InChI=1S/C45H83NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-42(48)40-45(50)46-43(41-47)44(49)39-37-35-33-31-28-14-12-10-8-6-4-2/h8,10,22-23,28,31,37,39,42-44,47-49H,3-7,9,11-21,24-27,29-30,32-36,38,40-41H2,1-2H3,(H,46,50)/b10-8+,23-22-,31-28+,39-37+.

What are the key properties of (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxynonacos-14-enamide?

(Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxynonacos-14-enamide has a molecular weight of 702.16 g/mol, XLogP of 12.15, 38 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxynonacos-14-enamide is sourced from PubChem (CID 138134708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).