[2-[4,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

C40H56F18O7 — CID 159180419

About [2-[4,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-[4,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 159180419) has the molecular formula C40H56F18O7 and a molecular weight of 990.84 g/mol. Its IUPAC name is [2-[4,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [2-[4,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 159180419
• Molecular Formula: C40H56F18O7
• Molecular Weight: 990.84 g/mol
• Exact Mass: 990.37
• IUPAC Name: [2-[4,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)COC(=O)CCC(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C40H56F18O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30(60)64-27-29(26-59)28-65-31(61)20-21-32(62-24-17-22-33(41,42)35(45,46)37(49,50)39(53,54)55)63-25-18-23-34(43,44)36(47,48)38(51,52)40(56,57)58/h6-7,9-10,29,32,59H,2-5,8,11-28H2,1H3/b7-6-,10-9-
• InChIKey: KMUVTRLXKRKXSI-HZJYTTRNSA-N
• XLogP: 13.13
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.84
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [2-[4,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 159180419) is [2-[4,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [2-[4,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [2-[4,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)COC(=O)CCC(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of [2-[4,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is KMUVTRLXKRKXSI-HZJYTTRNSA-N. The full InChI is InChI=1S/C40H56F18O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30(60)64-27-29(26-59)28-65-31(61)20-21-32(62-24-17-22-33(41,42)35(45,46)37(49,50)39(53,54)55)63-25-18-23-34(43,44)36(47,48)38(51,52)40(56,57)58/h6-7,9-10,29,32,59H,2-5,8,11-28H2,1H3/b7-6-,10-9-.

What are the key properties of [2-[4,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

[2-[4,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 990.84 g/mol, XLogP of 13.13, 36 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4,4-bis(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 159180419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).