[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-hydroxypropyl] (Z)-heptadec-9-enoate

C36H62O5 — CID 138270501

About [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-hydroxypropyl] (Z)-heptadec-9-enoate

[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-hydroxypropyl] (Z)-heptadec-9-enoate (PubChem CID 138270501) has the molecular formula C36H62O5 and a molecular weight of 574.89 g/mol. Its IUPAC name is [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-hydroxypropyl] (Z)-heptadec-9-enoate.

Molecular Properties

• Compound Name: [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-hydroxypropyl] (Z)-heptadec-9-enoate
• PubChem CID: 138270501
• Molecular Formula: C36H62O5
• Molecular Weight: 574.89 g/mol
• Exact Mass: 574.46
• IUPAC Name: [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-hydroxypropyl] (Z)-heptadec-9-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CO)COC(=O)CCCCCCC/C=C\CCCCCCC
• InChI: InChI=1S/C36H62O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(38)40-33-34(32-37)41-36(39)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,21,34,37H,3-5,7,9-11,13,16,19-20,22-33H2,1-2H3/b8-6-,14-12-,17-15-,21-18-
• InChIKey: UFLMIUYBIGNKQI-YLVLOPAXSA-N
• XLogP: 9.89
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 29
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.89
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-hydroxypropyl] (Z)-heptadec-9-enoate?

The IUPAC name of [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-hydroxypropyl] (Z)-heptadec-9-enoate (CID 138270501) is [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-hydroxypropyl] (Z)-heptadec-9-enoate.

What is the SMILES notation for [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-hydroxypropyl] (Z)-heptadec-9-enoate?

The canonical SMILES for [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-hydroxypropyl] (Z)-heptadec-9-enoate is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CO)COC(=O)CCCCCCC/C=C\CCCCCCC.

What is the InChIKey of [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-hydroxypropyl] (Z)-heptadec-9-enoate?

The InChIKey is UFLMIUYBIGNKQI-YLVLOPAXSA-N. The full InChI is InChI=1S/C36H62O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(38)40-33-34(32-37)41-36(39)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,21,34,37H,3-5,7,9-11,13,16,19-20,22-33H2,1-2H3/b8-6-,14-12-,17-15-,21-18-.

What are the key properties of [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-hydroxypropyl] (Z)-heptadec-9-enoate?

[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-hydroxypropyl] (Z)-heptadec-9-enoate has a molecular weight of 574.89 g/mol, XLogP of 9.89, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-hydroxypropyl] (Z)-heptadec-9-enoate is sourced from PubChem (CID 138270501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).