2-[2-cyano-3-(3-ethyl-2,5-dioxooxolan-3-yl)-2-methylpropyl]-4-(2,3-dimethylbutan-2-yloxycarbonyl)-2,4,6,6-tetramethyl-7-oxo-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]heptanoic acid

C39H61NO9 — CID 23547528

IUPAC2-[2-cyano-3-(3-ethyl-2,5-dioxooxolan-3-yl)-2-methylpropyl]-4-(2,3-dimethylbutan-2-yloxycarbonyl)-2,4,6,6-tetramethyl-7-oxo-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]heptanoic acid
SMILESCCC1(CC(C)(C#N)CC(C)(CC(C)(CC(C)(C)C(=O)OC2CC3CCC2(C)C3(C)C)C(=O)OC(C)(C)C(C)C)C(=O)O)CC(=O)OC1=O
InChIInChI=1S/C39H61NO9/c1-14-39(18-27(41)48-31(39)46)21-35(10,23-40)20-36(11,28(42)43)22-37(12,30(45)49-34(8,9)24(2)3)19-32(4,5)29(44)47-26-17-25-15-16-38(26,13)33(25,6)7/h24-26H,14-22H2,1-13H3,(H,42,43)
InChIKeyOCJFEJLGJZRSNG-UHFFFAOYSA-N
MW687.92 g/mol
LogP7.81
Rot. Bonds15

About 2-[2-cyano-3-(3-ethyl-2,5-dioxooxolan-3-yl)-2-methylpropyl]-4-(2,3-dimethylbutan-2-yloxycarbonyl)-2,4,6,6-tetramethyl-7-oxo-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]heptanoic acid

2-[2-cyano-3-(3-ethyl-2,5-dioxooxolan-3-yl)-2-methylpropyl]-4-(2,3-dimethylbutan-2-yloxycarbonyl)-2,4,6,6-tetramethyl-7-oxo-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]heptanoic acid (PubChem CID 23547528) has the molecular formula C39H61NO9 and a molecular weight of 687.92 g/mol. Its IUPAC name is 2-[2-cyano-3-(3-ethyl-2,5-dioxooxolan-3-yl)-2-methylpropyl]-4-(2,3-dimethylbutan-2-yloxycarbonyl)-2,4,6,6-tetramethyl-7-oxo-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]heptanoic acid.

Molecular Properties

Compound Name2-[2-cyano-3-(3-ethyl-2,5-dioxooxolan-3-yl)-2-methylpropyl]-4-(2,3-dimethylbutan-2-yloxycarbonyl)-2,4,6,6-tetramethyl-7-oxo-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]heptanoic acid
PubChem CID23547528
Molecular FormulaC39H61NO9
Molecular Weight687.92 g/mol
Exact Mass687.43
IUPAC Name2-[2-cyano-3-(3-ethyl-2,5-dioxooxolan-3-yl)-2-methylpropyl]-4-(2,3-dimethylbutan-2-yloxycarbonyl)-2,4,6,6-tetramethyl-7-oxo-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]heptanoic acid
SMILESCCC1(CC(C)(C#N)CC(C)(CC(C)(CC(C)(C)C(=O)OC2CC3CCC2(C)C3(C)C)C(=O)OC(C)(C)C(C)C)C(=O)O)CC(=O)OC1=O
InChIInChI=1S/C39H61NO9/c1-14-39(18-27(41)48-31(39)46)21-35(10,23-40)20-36(11,28(42)43)22-37(12,30(45)49-34(8,9)24(2)3)19-32(4,5)29(44)47-26-17-25-15-16-38(26,13)33(25,6)7/h24-26H,14-22H2,1-13H3,(H,42,43)
InChIKeyOCJFEJLGJZRSNG-UHFFFAOYSA-N
XLogP7.81
TPSA157.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.92
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[2-cyano-3-(3-ethyl-2,5-dioxooxolan-3-yl)-2-methylpropyl]-4-(2,3-dimethylbutan-2-yloxycarbonyl)-2,4,6,6-tetramethyl-7-oxo-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]heptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-3-(3-ethyl-2,5-dioxooxolan-3-yl)-2-methylpropyl]-4-(2,3-dimethylbutan-2-yloxycarbonyl)-2,4,6,6-tetramethyl-7-oxo-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]heptanoic acid?
The IUPAC name of 2-[2-cyano-3-(3-ethyl-2,5-dioxooxolan-3-yl)-2-methylpropyl]-4-(2,3-dimethylbutan-2-yloxycarbonyl)-2,4,6,6-tetramethyl-7-oxo-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]heptanoic acid (CID 23547528) is 2-[2-cyano-3-(3-ethyl-2,5-dioxooxolan-3-yl)-2-methylpropyl]-4-(2,3-dimethylbutan-2-yloxycarbonyl)-2,4,6,6-tetramethyl-7-oxo-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]heptanoic acid.
What is the SMILES notation for 2-[2-cyano-3-(3-ethyl-2,5-dioxooxolan-3-yl)-2-methylpropyl]-4-(2,3-dimethylbutan-2-yloxycarbonyl)-2,4,6,6-tetramethyl-7-oxo-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]heptanoic acid?
The canonical SMILES for 2-[2-cyano-3-(3-ethyl-2,5-dioxooxolan-3-yl)-2-methylpropyl]-4-(2,3-dimethylbutan-2-yloxycarbonyl)-2,4,6,6-tetramethyl-7-oxo-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]heptanoic acid is CCC1(CC(C)(C#N)CC(C)(CC(C)(CC(C)(C)C(=O)OC2CC3CCC2(C)C3(C)C)C(=O)OC(C)(C)C(C)C)C(=O)O)CC(=O)OC1=O.
What is the InChIKey of 2-[2-cyano-3-(3-ethyl-2,5-dioxooxolan-3-yl)-2-methylpropyl]-4-(2,3-dimethylbutan-2-yloxycarbonyl)-2,4,6,6-tetramethyl-7-oxo-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]heptanoic acid?
The InChIKey is OCJFEJLGJZRSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H61NO9/c1-14-39(18-27(41)48-31(39)46)21-35(10,23-40)20-36(11,28(42)43)22-37(12,30(45)49-34(8,9)24(2)3)19-32(4,5)29(44)47-26-17-25-15-16-38(26,13)33(25,6)7/h24-26H,14-22H2,1-13H3,(H,42,43).
What are the key properties of 2-[2-cyano-3-(3-ethyl-2,5-dioxooxolan-3-yl)-2-methylpropyl]-4-(2,3-dimethylbutan-2-yloxycarbonyl)-2,4,6,6-tetramethyl-7-oxo-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]heptanoic acid?
2-[2-cyano-3-(3-ethyl-2,5-dioxooxolan-3-yl)-2-methylpropyl]-4-(2,3-dimethylbutan-2-yloxycarbonyl)-2,4,6,6-tetramethyl-7-oxo-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]heptanoic acid has a molecular weight of 687.92 g/mol, XLogP of 7.81, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-3-(3-ethyl-2,5-dioxooxolan-3-yl)-2-methylpropyl]-4-(2,3-dimethylbutan-2-yloxycarbonyl)-2,4,6,6-tetramethyl-7-oxo-7-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]heptanoic acid is sourced from PubChem (CID 23547528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).