(1-hexanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate

C25H40O5 — CID 138240215

About (1-hexanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate

(1-hexanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate (PubChem CID 138240215) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is (1-hexanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate.

Molecular Properties

• Compound Name: (1-hexanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate
• PubChem CID: 138240215
• Molecular Formula: C25H40O5
• Molecular Weight: 420.59 g/mol
• Exact Mass: 420.29
• IUPAC Name: (1-hexanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CO)COC(=O)CCCCC
• InChI: InChI=1S/C25H40O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-25(28)30-23(21-26)22-29-24(27)19-17-6-4-2/h5,7,9-10,12-13,15-16,23,26H,3-4,6,8,11,14,17-22H2,1-2H3/b7-5-,10-9-,13-12-,16-15-
• InChIKey: PWAIOYRXKHXQJS-KUXGPOOQSA-N
• XLogP: 5.60
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.59
LogP ≤ 5	5.60
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 (1-hexanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate?

The IUPAC name of (1-hexanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate (CID 138240215) is (1-hexanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate.

What is the SMILES notation for (1-hexanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate?

The canonical SMILES for (1-hexanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CO)COC(=O)CCCCC.

What is the InChIKey of (1-hexanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate?

The InChIKey is PWAIOYRXKHXQJS-KUXGPOOQSA-N. The full InChI is InChI=1S/C25H40O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20-25(28)30-23(21-26)22-29-24(27)19-17-6-4-2/h5,7,9-10,12-13,15-16,23,26H,3-4,6,8,11,14,17-22H2,1-2H3/b7-5-,10-9-,13-12-,16-15-.

What are the key properties of (1-hexanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate?

(1-hexanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate has a molecular weight of 420.59 g/mol, XLogP of 5.60, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1-hexanoyloxy-3-hydroxypropan-2-yl) (4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoate is sourced from PubChem (CID 138240215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).