[1-hydroxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C35H62O4 — CID 164505576

About [1-hydroxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[1-hydroxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 164505576) has the molecular formula C35H62O4 and a molecular weight of 546.88 g/mol. Its IUPAC name is [1-hydroxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [1-hydroxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• PubChem CID: 164505576
• Molecular Formula: C35H62O4
• Molecular Weight: 546.88 g/mol
• Exact Mass: 546.46
• IUPAC Name: [1-hydroxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CO)COCCCCCCCC/C=C\CCCC
• InChI: InChI=1S/C35H62O4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-35(37)39-34(32-36)33-38-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,10-13,17-18,34,36H,3-4,6,8-9,14-16,19-33H2,1-2H3/b7-5-,12-10-,13-11-,18-17-
• InChIKey: ZQHDJCIEPMERPH-BFOXCHDTSA-N
• XLogP: 9.97
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 29
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.88
LogP ≤ 5	9.97
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-[(Z)-tetradec-9-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The IUPAC name of [1-hydroxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 164505576) is [1-hydroxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

What is the SMILES notation for [1-hydroxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The canonical SMILES for [1-hydroxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CO)COCCCCCCCC/C=C\CCCC.

What is the InChIKey of [1-hydroxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The InChIKey is ZQHDJCIEPMERPH-BFOXCHDTSA-N. The full InChI is InChI=1S/C35H62O4/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-35(37)39-34(32-36)33-38-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,10-13,17-18,34,36H,3-4,6,8-9,14-16,19-33H2,1-2H3/b7-5-,12-10-,13-11-,18-17-.

What are the key properties of [1-hydroxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

[1-hydroxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 546.88 g/mol, XLogP of 9.97, 29 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hydroxy-3-[(Z)-tetradec-9-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 164505576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).