(1-hydroxy-3-tridecoxypropan-2-yl) (14Z,17Z,20Z)-octacosa-14,17,20-trienoate

C44H82O4 — CID 164504582

About (1-hydroxy-3-tridecoxypropan-2-yl) (14Z,17Z,20Z)-octacosa-14,17,20-trienoate

(1-hydroxy-3-tridecoxypropan-2-yl) (14Z,17Z,20Z)-octacosa-14,17,20-trienoate (PubChem CID 164504582) has the molecular formula C44H82O4 and a molecular weight of 675.14 g/mol. Its IUPAC name is (1-hydroxy-3-tridecoxypropan-2-yl) (14Z,17Z,20Z)-octacosa-14,17,20-trienoate.

Molecular Properties

• Compound Name: (1-hydroxy-3-tridecoxypropan-2-yl) (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
• PubChem CID: 164504582
• Molecular Formula: C44H82O4
• Molecular Weight: 675.14 g/mol
• Exact Mass: 674.62
• IUPAC Name: (1-hydroxy-3-tridecoxypropan-2-yl) (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCC
• InChI: InChI=1S/C44H82O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-44(46)48-43(41-45)42-47-40-38-36-34-32-30-14-12-10-8-6-4-2/h15-16,18-19,21-22,43,45H,3-14,17,20,23-42H2,1-2H3/b16-15-,19-18-,22-21-
• InChIKey: ZOGMZYLHCWMVHB-WZUSAPNISA-N
• XLogP: 13.71
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 39
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.14
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	1
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 (1-hydroxy-3-tridecoxypropan-2-yl) (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

The IUPAC name of (1-hydroxy-3-tridecoxypropan-2-yl) (14Z,17Z,20Z)-octacosa-14,17,20-trienoate (CID 164504582) is (1-hydroxy-3-tridecoxypropan-2-yl) (14Z,17Z,20Z)-octacosa-14,17,20-trienoate.

What is the SMILES notation for (1-hydroxy-3-tridecoxypropan-2-yl) (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

The canonical SMILES for (1-hydroxy-3-tridecoxypropan-2-yl) (14Z,17Z,20Z)-octacosa-14,17,20-trienoate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCC.

What is the InChIKey of (1-hydroxy-3-tridecoxypropan-2-yl) (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

The InChIKey is ZOGMZYLHCWMVHB-WZUSAPNISA-N. The full InChI is InChI=1S/C44H82O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-44(46)48-43(41-45)42-47-40-38-36-34-32-30-14-12-10-8-6-4-2/h15-16,18-19,21-22,43,45H,3-14,17,20,23-42H2,1-2H3/b16-15-,19-18-,22-21-.

What are the key properties of (1-hydroxy-3-tridecoxypropan-2-yl) (14Z,17Z,20Z)-octacosa-14,17,20-trienoate?

(1-hydroxy-3-tridecoxypropan-2-yl) (14Z,17Z,20Z)-octacosa-14,17,20-trienoate has a molecular weight of 675.14 g/mol, XLogP of 13.71, 39 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1-hydroxy-3-tridecoxypropan-2-yl) (14Z,17Z,20Z)-octacosa-14,17,20-trienoate is sourced from PubChem (CID 164504582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).