tris((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal

C59H112O11 — CID 175706080

About tris((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal

tris((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal (PubChem CID 175706080) has the molecular formula C59H112O11 and a molecular weight of 997.53 g/mol. Its IUPAC name is tris((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal.

Molecular Properties

• Compound Name: tris((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
• PubChem CID: 175706080
• Molecular Formula: C59H112O11
• Molecular Weight: 997.53 g/mol
• Exact Mass: 996.82
• IUPAC Name: tris((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.O=C[C@H](O)[C@@H](O)[C@H](O)CO
• InChI: InChI=1S/3C18H34O2.C5H10O5/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-1-3(8)5(10)4(9)2-7/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);1,3-5,7-10H,2H2/b3*10-9-;/t;;;3-,4+,5+/m...0/s1
• InChIKey: PTVOKEDWCVLMKF-XNBGWFEGSA-N
• XLogP: 15.59
• TPSA: 209.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 49
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.53
LogP ≤ 5	15.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal?

The IUPAC name of tris((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal (CID 175706080) is tris((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal.

What is the SMILES notation for tris((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal?

The canonical SMILES for tris((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal is CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.O=C[C@H](O)[C@@H](O)[C@H](O)CO.

What is the InChIKey of tris((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal?

The InChIKey is PTVOKEDWCVLMKF-XNBGWFEGSA-N. The full InChI is InChI=1S/3C18H34O2.C5H10O5/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-1-3(8)5(10)4(9)2-7/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);1,3-5,7-10H,2H2/b3*10-9-;/t;;;3-,4+,5+/m...0/s1.

What are the key properties of tris((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal?

tris((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal has a molecular weight of 997.53 g/mol, XLogP of 15.59, 49 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tris((Z)-octadec-9-enoic acid);(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal is sourced from PubChem (CID 175706080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).