4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-7-dodecoxy-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethyl-7-oxoheptanoic acid

C38H58F12O9 — CID 59464912

IUPAC4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-7-dodecoxy-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethyl-7-oxoheptanoic acid
SMILESCCCCCCCCCCCCOC(=O)C(C)(C)CC(C)(CC(CC(C)(CC)C(=O)OCCO)C(=O)O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C38H58F12O9/c1-7-9-10-11-12-13-14-15-16-17-19-57-28(54)31(3,4)23-33(6,22-25(26(52)53)21-32(5,8-2)29(55)58-20-18-51)30(56)59-24-34(41,42)36(45,46)38(49,50)37(47,48)35(43,44)27(39)40/h25,27,51H,7-24H2,1-6H3,(H,52,53)
InChIKeyIUUTXNFVXVNAPX-UHFFFAOYSA-N
MW886.85 g/mol
LogP10.29
Rot. Bonds31

About 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-7-dodecoxy-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethyl-7-oxoheptanoic acid

4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-7-dodecoxy-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethyl-7-oxoheptanoic acid (PubChem CID 59464912) has the molecular formula C38H58F12O9 and a molecular weight of 886.85 g/mol. Its IUPAC name is 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-7-dodecoxy-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethyl-7-oxoheptanoic acid.

Molecular Properties

Compound Name4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-7-dodecoxy-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethyl-7-oxoheptanoic acid
PubChem CID59464912
Molecular FormulaC38H58F12O9
Molecular Weight886.85 g/mol
Exact Mass886.39
IUPAC Name4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-7-dodecoxy-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethyl-7-oxoheptanoic acid
SMILESCCCCCCCCCCCCOC(=O)C(C)(C)CC(C)(CC(CC(C)(CC)C(=O)OCCO)C(=O)O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C38H58F12O9/c1-7-9-10-11-12-13-14-15-16-17-19-57-28(54)31(3,4)23-33(6,22-25(26(52)53)21-32(5,8-2)29(55)58-20-18-51)30(56)59-24-34(41,42)36(45,46)38(49,50)37(47,48)35(43,44)27(39)40/h25,27,51H,7-24H2,1-6H3,(H,52,53)
InChIKeyIUUTXNFVXVNAPX-UHFFFAOYSA-N
XLogP10.29
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.85
LogP ≤ 510.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-7-dodecoxy-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethyl-7-oxoheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-7-dodecoxy-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethyl-7-oxoheptanoic acid?
The IUPAC name of 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-7-dodecoxy-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethyl-7-oxoheptanoic acid (CID 59464912) is 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-7-dodecoxy-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethyl-7-oxoheptanoic acid.
What is the SMILES notation for 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-7-dodecoxy-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethyl-7-oxoheptanoic acid?
The canonical SMILES for 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-7-dodecoxy-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethyl-7-oxoheptanoic acid is CCCCCCCCCCCCOC(=O)C(C)(C)CC(C)(CC(CC(C)(CC)C(=O)OCCO)C(=O)O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-7-dodecoxy-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethyl-7-oxoheptanoic acid?
The InChIKey is IUUTXNFVXVNAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58F12O9/c1-7-9-10-11-12-13-14-15-16-17-19-57-28(54)31(3,4)23-33(6,22-25(26(52)53)21-32(5,8-2)29(55)58-20-18-51)30(56)59-24-34(41,42)36(45,46)38(49,50)37(47,48)35(43,44)27(39)40/h25,27,51H,7-24H2,1-6H3,(H,52,53).
What are the key properties of 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-7-dodecoxy-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethyl-7-oxoheptanoic acid?
4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-7-dodecoxy-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethyl-7-oxoheptanoic acid has a molecular weight of 886.85 g/mol, XLogP of 10.29, 31 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-7-dodecoxy-2-[2-(2-hydroxyethoxycarbonyl)-2-methylbutyl]-4,6,6-trimethyl-7-oxoheptanoic acid is sourced from PubChem (CID 59464912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).