(1-hexadecoxy-3-hydroxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

C39H70O4 — CID 164504764

About (1-hexadecoxy-3-hydroxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

(1-hexadecoxy-3-hydroxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (PubChem CID 164504764) has the molecular formula C39H70O4 and a molecular weight of 602.99 g/mol. Its IUPAC name is (1-hexadecoxy-3-hydroxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

Molecular Properties

• Compound Name: (1-hexadecoxy-3-hydroxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• PubChem CID: 164504764
• Molecular Formula: C39H70O4
• Molecular Weight: 602.99 g/mol
• Exact Mass: 602.53
• IUPAC Name: (1-hexadecoxy-3-hydroxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C39H70O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(41)43-38(36-40)37-42-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,38,40H,3-4,6,8-10,12,14-16,18,20,23-37H2,1-2H3/b7-5-,13-11-,19-17-,22-21-
• InChIKey: ZOQPRIBCWWPWEH-PYQGTGCGSA-N
• XLogP: 11.53
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 33
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.99
LogP ≤ 5	11.53
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-hexadecoxy-3-hydroxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The IUPAC name of (1-hexadecoxy-3-hydroxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (CID 164504764) is (1-hexadecoxy-3-hydroxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

What is the SMILES notation for (1-hexadecoxy-3-hydroxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The canonical SMILES for (1-hexadecoxy-3-hydroxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCC.

What is the InChIKey of (1-hexadecoxy-3-hydroxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The InChIKey is ZOQPRIBCWWPWEH-PYQGTGCGSA-N. The full InChI is InChI=1S/C39H70O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(41)43-38(36-40)37-42-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,38,40H,3-4,6,8-10,12,14-16,18,20,23-37H2,1-2H3/b7-5-,13-11-,19-17-,22-21-.

What are the key properties of (1-hexadecoxy-3-hydroxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

(1-hexadecoxy-3-hydroxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate has a molecular weight of 602.99 g/mol, XLogP of 11.53, 33 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1-hexadecoxy-3-hydroxypropan-2-yl) (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 164504764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).