4-(2,2-dimethylpropanoyl)-2,2,4,6-tetramethyl-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid

C28H48O5 — CID 20679958

IUPAC4-(2,2-dimethylpropanoyl)-2,2,4,6-tetramethyl-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)C(C)(C)C)C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C28H48O5/c1-12-26(9,22(32)33-19-15-18-13-14-28(19,11)25(18,7)8)17-27(10,20(29)23(2,3)4)16-24(5,6)21(30)31/h18-19H,12-17H2,1-11H3,(H,30,31)
InChIKeyWHHXPXJYSAQPQZ-UHFFFAOYSA-N
MW464.69 g/mol
LogP6.67
Rot. Bonds9

About 4-(2,2-dimethylpropanoyl)-2,2,4,6-tetramethyl-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid

4-(2,2-dimethylpropanoyl)-2,2,4,6-tetramethyl-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid (PubChem CID 20679958) has the molecular formula C28H48O5 and a molecular weight of 464.69 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyl)-2,2,4,6-tetramethyl-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyl)-2,2,4,6-tetramethyl-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid
PubChem CID20679958
Molecular FormulaC28H48O5
Molecular Weight464.69 g/mol
Exact Mass464.35
IUPAC Name4-(2,2-dimethylpropanoyl)-2,2,4,6-tetramethyl-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)C(C)(C)C)C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C28H48O5/c1-12-26(9,22(32)33-19-15-18-13-14-28(19,11)25(18,7)8)17-27(10,20(29)23(2,3)4)16-24(5,6)21(30)31/h18-19H,12-17H2,1-11H3,(H,30,31)
InChIKeyWHHXPXJYSAQPQZ-UHFFFAOYSA-N
XLogP6.67
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2,2-dimethylpropanoyl)-2,2,4,6-tetramethyl-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoyl)-2,2,4,6-tetramethyl-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid?
The IUPAC name of 4-(2,2-dimethylpropanoyl)-2,2,4,6-tetramethyl-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid (CID 20679958) is 4-(2,2-dimethylpropanoyl)-2,2,4,6-tetramethyl-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid.
What is the SMILES notation for 4-(2,2-dimethylpropanoyl)-2,2,4,6-tetramethyl-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid?
The canonical SMILES for 4-(2,2-dimethylpropanoyl)-2,2,4,6-tetramethyl-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid is CCC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)C(C)(C)C)C(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of 4-(2,2-dimethylpropanoyl)-2,2,4,6-tetramethyl-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid?
The InChIKey is WHHXPXJYSAQPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O5/c1-12-26(9,22(32)33-19-15-18-13-14-28(19,11)25(18,7)8)17-27(10,20(29)23(2,3)4)16-24(5,6)21(30)31/h18-19H,12-17H2,1-11H3,(H,30,31).
What are the key properties of 4-(2,2-dimethylpropanoyl)-2,2,4,6-tetramethyl-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid?
4-(2,2-dimethylpropanoyl)-2,2,4,6-tetramethyl-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid has a molecular weight of 464.69 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoyl)-2,2,4,6-tetramethyl-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]octanoic acid is sourced from PubChem (CID 20679958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).