(1-hentetracontanoyloxy-3-hydroxypropan-2-yl) (23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoate

C88H160O5 — CID 164509437

About (1-hentetracontanoyloxy-3-hydroxypropan-2-yl) (23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoate

(1-hentetracontanoyloxy-3-hydroxypropan-2-yl) (23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoate (PubChem CID 164509437) has the molecular formula C88H160O5 and a molecular weight of 1298.24 g/mol. Its IUPAC name is (1-hentetracontanoyloxy-3-hydroxypropan-2-yl) (23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoate.

Molecular Properties

• Compound Name: (1-hentetracontanoyloxy-3-hydroxypropan-2-yl) (23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoate
• PubChem CID: 164509437
• Molecular Formula: C88H160O5
• Molecular Weight: 1298.24 g/mol
• Exact Mass: 1297.23
• IUPAC Name: (1-hentetracontanoyloxy-3-hydroxypropan-2-yl) (23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C88H160O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-88(91)93-86(84-89)85-92-87(90)82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,35,37,41,43,86,89H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,36,38-40,42,44-85H2,1-2H3/b7-5-,13-11-,19-17-,25-23-,31-29-,37-35-,43-41-
• InChIKey: ZXUHMKWNGXTMOH-ZOIAHBARSA-N
• XLogP: 29.50
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 78
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1298.24
LogP ≤ 5	29.50
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-hentetracontanoyloxy-3-hydroxypropan-2-yl) (23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoate?

The IUPAC name of (1-hentetracontanoyloxy-3-hydroxypropan-2-yl) (23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoate (CID 164509437) is (1-hentetracontanoyloxy-3-hydroxypropan-2-yl) (23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoate.

What is the SMILES notation for (1-hentetracontanoyloxy-3-hydroxypropan-2-yl) (23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoate?

The canonical SMILES for (1-hentetracontanoyloxy-3-hydroxypropan-2-yl) (23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (1-hentetracontanoyloxy-3-hydroxypropan-2-yl) (23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoate?

The InChIKey is ZXUHMKWNGXTMOH-ZOIAHBARSA-N. The full InChI is InChI=1S/C88H160O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-88(91)93-86(84-89)85-92-87(90)82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,35,37,41,43,86,89H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32-34,36,38-40,42,44-85H2,1-2H3/b7-5-,13-11-,19-17-,25-23-,31-29-,37-35-,43-41-.

What are the key properties of (1-hentetracontanoyloxy-3-hydroxypropan-2-yl) (23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoate?

(1-hentetracontanoyloxy-3-hydroxypropan-2-yl) (23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoate has a molecular weight of 1298.24 g/mol, XLogP of 29.50, 78 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1-hentetracontanoyloxy-3-hydroxypropan-2-yl) (23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoate is sourced from PubChem (CID 164509437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).