(1-hydroxy-3-undecoxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate

C40H76O4 — CID 164508464

About (1-hydroxy-3-undecoxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate

(1-hydroxy-3-undecoxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate (PubChem CID 164508464) has the molecular formula C40H76O4 and a molecular weight of 621.04 g/mol. Its IUPAC name is (1-hydroxy-3-undecoxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate.

Molecular Properties

• Compound Name: (1-hydroxy-3-undecoxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate
• PubChem CID: 164508464
• Molecular Formula: C40H76O4
• Molecular Weight: 621.04 g/mol
• Exact Mass: 620.57
• IUPAC Name: (1-hydroxy-3-undecoxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCC
• InChI: InChI=1S/C40H76O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40(42)44-39(37-41)38-43-36-34-32-30-28-12-10-8-6-4-2/h14-15,17-18,39,41H,3-13,16,19-38H2,1-2H3/b15-14-,18-17-
• InChIKey: ZVYGMBOBWOCVBN-NFYLBXPESA-N
• XLogP: 12.37
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 36
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.04
LogP ≤ 5	12.37
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-undecoxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate?

The IUPAC name of (1-hydroxy-3-undecoxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate (CID 164508464) is (1-hydroxy-3-undecoxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate.

What is the SMILES notation for (1-hydroxy-3-undecoxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate?

The canonical SMILES for (1-hydroxy-3-undecoxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCC.

What is the InChIKey of (1-hydroxy-3-undecoxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate?

The InChIKey is ZVYGMBOBWOCVBN-NFYLBXPESA-N. The full InChI is InChI=1S/C40H76O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40(42)44-39(37-41)38-43-36-34-32-30-28-12-10-8-6-4-2/h14-15,17-18,39,41H,3-13,16,19-38H2,1-2H3/b15-14-,18-17-.

What are the key properties of (1-hydroxy-3-undecoxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate?

(1-hydroxy-3-undecoxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate has a molecular weight of 621.04 g/mol, XLogP of 12.37, 36 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1-hydroxy-3-undecoxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate is sourced from PubChem (CID 164508464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).