[3-hydroxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trien-2-yl]oxypropyl] hexadecanoate

C38H70O4 — CID 89149078

About [3-hydroxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trien-2-yl]oxypropyl] hexadecanoate

[3-hydroxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trien-2-yl]oxypropyl] hexadecanoate (PubChem CID 89149078) has the molecular formula C38H70O4 and a molecular weight of 590.97 g/mol. Its IUPAC name is [3-hydroxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trien-2-yl]oxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [3-hydroxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trien-2-yl]oxypropyl] hexadecanoate
• PubChem CID: 89149078
• Molecular Formula: C38H70O4
• Molecular Weight: 590.97 g/mol
• Exact Mass: 590.53
• IUPAC Name: [3-hydroxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trien-2-yl]oxypropyl] hexadecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(C)OC(CO)COC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C38H70O4/c1-4-6-8-10-12-14-16-18-19-21-22-24-26-28-30-32-36(3)42-37(34-39)35-41-38(40)33-31-29-27-25-23-20-17-15-13-11-9-7-5-2/h6,8,12,14,18-19,36-37,39H,4-5,7,9-11,13,15-17,20-35H2,1-3H3/b8-6-,14-12-,19-18-
• InChIKey: SMOQXPLTRYNMOZ-MWSZCINKSA-N
• XLogP: 11.37
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 32
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.97
LogP ≤ 5	11.37
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 [3-hydroxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trien-2-yl]oxypropyl] hexadecanoate?

The IUPAC name of [3-hydroxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trien-2-yl]oxypropyl] hexadecanoate (CID 89149078) is [3-hydroxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trien-2-yl]oxypropyl] hexadecanoate.

What is the SMILES notation for [3-hydroxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trien-2-yl]oxypropyl] hexadecanoate?

The canonical SMILES for [3-hydroxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trien-2-yl]oxypropyl] hexadecanoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(C)OC(CO)COC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [3-hydroxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trien-2-yl]oxypropyl] hexadecanoate?

The InChIKey is SMOQXPLTRYNMOZ-MWSZCINKSA-N. The full InChI is InChI=1S/C38H70O4/c1-4-6-8-10-12-14-16-18-19-21-22-24-26-28-30-32-36(3)42-37(34-39)35-41-38(40)33-31-29-27-25-23-20-17-15-13-11-9-7-5-2/h6,8,12,14,18-19,36-37,39H,4-5,7,9-11,13,15-17,20-35H2,1-3H3/b8-6-,14-12-,19-18-.

What are the key properties of [3-hydroxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trien-2-yl]oxypropyl] hexadecanoate?

[3-hydroxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trien-2-yl]oxypropyl] hexadecanoate has a molecular weight of 590.97 g/mol, XLogP of 11.37, 32 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trien-2-yl]oxypropyl] hexadecanoate is sourced from PubChem (CID 89149078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).