2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-7-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-4,6-dimethyl-7-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)heptanoic acid

C44H69F13O15 — CID 59018858

About 2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-7-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-4,6-dimethyl-7-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)heptanoic acid

2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-7-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-4,6-dimethyl-7-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)heptanoic acid (PubChem CID 59018858) has the molecular formula C44H69F13O15 and a molecular weight of 1084.99 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-7-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-4,6-dimethyl-7-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)heptanoic acid.

Molecular Properties

• Compound Name: 2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-7-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-4,6-dimethyl-7-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)heptanoic acid
• PubChem CID: 59018858
• Molecular Formula: C44H69F13O15
• Molecular Weight: 1084.99 g/mol
• Exact Mass: 1084.44
• IUPAC Name: 2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-7-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-4,6-dimethyl-7-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)heptanoic acid
• SMILES: CCC(C)(CC(CC(C)(CC(C)C(=O)OCCCOCCCOCCCOCCCOCCCOCCCO)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)C(=O)OCCO
• InChI: InChI=1S/C44H69F13O15/c1-5-37(3,35(63)72-27-14-59)29-32(33(60)61)30-38(4,36(64)71-26-12-39(45,46)40(47,48)41(49,50)42(51,52)43(53,54)44(55,56)57)28-31(2)34(62)70-25-11-24-69-23-10-22-68-21-9-20-67-19-8-18-66-17-7-16-65-15-6-13-58/h31-32,58-59H,5-30H2,1-4H3,(H,60,61)
• InChIKey: UKXDYIHIVHWVEG-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 202.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 43
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.99
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-7-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-4,6-dimethyl-7-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)heptanoic acid?

The IUPAC name of 2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-7-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-4,6-dimethyl-7-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)heptanoic acid (CID 59018858) is 2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-7-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-4,6-dimethyl-7-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)heptanoic acid.

What is the SMILES notation for 2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-7-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-4,6-dimethyl-7-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)heptanoic acid?

The canonical SMILES for 2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-7-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-4,6-dimethyl-7-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)heptanoic acid is CCC(C)(CC(CC(C)(CC(C)C(=O)OCCCOCCCOCCCOCCCOCCCOCCCO)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O)C(=O)OCCO.

What is the InChIKey of 2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-7-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-4,6-dimethyl-7-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)heptanoic acid?

The InChIKey is UKXDYIHIVHWVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H69F13O15/c1-5-37(3,35(63)72-27-14-59)29-32(33(60)61)30-38(4,36(64)71-26-12-39(45,46)40(47,48)41(49,50)42(51,52)43(53,54)44(55,56)57)28-31(2)34(62)70-25-11-24-69-23-10-22-68-21-9-20-67-19-8-18-66-17-7-16-65-15-6-13-58/h31-32,58-59H,5-30H2,1-4H3,(H,60,61).

What are the key properties of 2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-7-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-4,6-dimethyl-7-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)heptanoic acid?

2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-7-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-4,6-dimethyl-7-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)heptanoic acid has a molecular weight of 1084.99 g/mol, XLogP of 8.08, 43 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-7-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]-4,6-dimethyl-7-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)heptanoic acid is sourced from PubChem (CID 59018858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).