(1-hexanoyloxy-3-phosphonooxypropan-2-yl) (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

C27H45O8P — CID 138160709

About (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

(1-hexanoyloxy-3-phosphonooxypropan-2-yl) (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (PubChem CID 138160709) has the molecular formula C27H45O8P and a molecular weight of 528.62 g/mol. Its IUPAC name is (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate.

Molecular Properties

• Compound Name: (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
• PubChem CID: 138160709
• Molecular Formula: C27H45O8P
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.29
• IUPAC Name: (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCC)COP(=O)(O)O
• InChI: InChI=1S/C27H45O8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22-27(29)35-25(24-34-36(30,31)32)23-33-26(28)21-19-6-4-2/h5,7,9-10,12-13,15-16,25H,3-4,6,8,11,14,17-24H2,1-2H3,(H2,30,31,32)/b7-5-,10-9-,13-12-,16-15-
• InChIKey: GJICBXFCXZBUFF-KUXGPOOQSA-N
• XLogP: 6.50
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

The IUPAC name of (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (CID 138160709) is (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate.

What is the SMILES notation for (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

The canonical SMILES for (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCC)COP(=O)(O)O.

What is the InChIKey of (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

The InChIKey is GJICBXFCXZBUFF-KUXGPOOQSA-N. The full InChI is InChI=1S/C27H45O8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22-27(29)35-25(24-34-36(30,31)32)23-33-26(28)21-19-6-4-2/h5,7,9-10,12-13,15-16,25H,3-4,6,8,11,14,17-24H2,1-2H3,(H2,30,31,32)/b7-5-,10-9-,13-12-,16-15-.

What are the key properties of (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?

(1-hexanoyloxy-3-phosphonooxypropan-2-yl) (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate has a molecular weight of 528.62 g/mol, XLogP of 6.50, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-hexanoyloxy-3-phosphonooxypropan-2-yl) (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate is sourced from PubChem (CID 138160709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).