bis((9Z,12Z)-octadeca-9,12-dienoic acid);bis(octadecanoic acid);(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)

C114H214O38 — CID 173293854

About bis((9Z,12Z)-octadeca-9,12-dienoic acid);bis(octadecanoic acid);(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)

bis((9Z,12Z)-octadeca-9,12-dienoic acid);bis(octadecanoic acid);(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) (PubChem CID 173293854) has the molecular formula C114H214O38 and a molecular weight of 2192.93 g/mol. Its IUPAC name is bis((9Z,12Z)-octadeca-9,12-dienoic acid);bis(octadecanoic acid);(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid).

Molecular Properties

• Compound Name: bis((9Z,12Z)-octadeca-9,12-dienoic acid);bis(octadecanoic acid);(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
• PubChem CID: 173293854
• Molecular Formula: C114H214O38
• Molecular Weight: 2192.93 g/mol
• Exact Mass: 2191.48
• IUPAC Name: bis((9Z,12Z)-octadeca-9,12-dienoic acid);bis(octadecanoic acid);(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/2C18H36O2.2C18H32O2.C18H30O2.4C6H12O7/c5*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4*7-1-2(8)3(9)4(10)5(11)6(12)13/h2*2-17H2,1H3,(H,19,20);2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);4*2-5,7-11H,1H2,(H,12,13)/b;;2*7-6-,10-9-;4-3-,7-6-,10-9-;;;;/t;;;;;4*2-,3-,4+,5-/m.....1111/s1
• InChIKey: QHOYNXPDLYFETB-WCJSQOSBSA-N
• XLogP: 16.12
• TPSA: 740.30 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 29
• Rotatable Bonds: 93
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2192.93
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	29

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 bis((9Z,12Z)-octadeca-9,12-dienoic acid);bis(octadecanoic acid);(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?

The IUPAC name of bis((9Z,12Z)-octadeca-9,12-dienoic acid);bis(octadecanoic acid);(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) (CID 173293854) is bis((9Z,12Z)-octadeca-9,12-dienoic acid);bis(octadecanoic acid);(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid).

What is the SMILES notation for bis((9Z,12Z)-octadeca-9,12-dienoic acid);bis(octadecanoic acid);(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?

The canonical SMILES for bis((9Z,12Z)-octadeca-9,12-dienoic acid);bis(octadecanoic acid);(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of bis((9Z,12Z)-octadeca-9,12-dienoic acid);bis(octadecanoic acid);(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?

The InChIKey is QHOYNXPDLYFETB-WCJSQOSBSA-N. The full InChI is InChI=1S/2C18H36O2.2C18H32O2.C18H30O2.4C6H12O7/c5*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4*7-1-2(8)3(9)4(10)5(11)6(12)13/h2*2-17H2,1H3,(H,19,20);2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);4*2-5,7-11H,1H2,(H,12,13)/b;;2*7-6-,10-9-;4-3-,7-6-,10-9-;;;;/t;;;;;4*2-,3-,4+,5-/m.....1111/s1.

What are the key properties of bis((9Z,12Z)-octadeca-9,12-dienoic acid);bis(octadecanoic acid);(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?

bis((9Z,12Z)-octadeca-9,12-dienoic acid);bis(octadecanoic acid);(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) has a molecular weight of 2192.93 g/mol, XLogP of 16.12, 93 rotatable bonds, 29 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for bis((9Z,12Z)-octadeca-9,12-dienoic acid);bis(octadecanoic acid);(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid;tetrakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) is sourced from PubChem (CID 173293854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).