2-ethyl-2,7-dimethyl-8-oxo-8-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid

C24H42O4 — CID 20679942

IUPAC2-ethyl-2,7-dimethyl-8-oxo-8-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid
SMILESCCC(C)(CCCCC(C)C(=O)OC1(C)CC2(C)CCC1(C)C2(C)C)C(=O)O
InChIInChI=1S/C24H42O4/c1-9-21(5,19(26)27)13-11-10-12-17(2)18(25)28-24(8)16-22(6)14-15-23(24,7)20(22,3)4/h17H,9-16H2,1-8H3,(H,26,27)
InChIKeyUNUZNWOTHUJXJX-UHFFFAOYSA-N
MW394.60 g/mol
LogP6.22
Rot. Bonds9

About 2-ethyl-2,7-dimethyl-8-oxo-8-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid

2-ethyl-2,7-dimethyl-8-oxo-8-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid (PubChem CID 20679942) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is 2-ethyl-2,7-dimethyl-8-oxo-8-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid.

Molecular Properties

Compound Name2-ethyl-2,7-dimethyl-8-oxo-8-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid
PubChem CID20679942
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name2-ethyl-2,7-dimethyl-8-oxo-8-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid
SMILESCCC(C)(CCCCC(C)C(=O)OC1(C)CC2(C)CCC1(C)C2(C)C)C(=O)O
InChIInChI=1S/C24H42O4/c1-9-21(5,19(26)27)13-11-10-12-17(2)18(25)28-24(8)16-22(6)14-15-23(24,7)20(22,3)4/h17H,9-16H2,1-8H3,(H,26,27)
InChIKeyUNUZNWOTHUJXJX-UHFFFAOYSA-N
XLogP6.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2,7-dimethyl-8-oxo-8-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid?
The IUPAC name of 2-ethyl-2,7-dimethyl-8-oxo-8-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid (CID 20679942) is 2-ethyl-2,7-dimethyl-8-oxo-8-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid.
What is the SMILES notation for 2-ethyl-2,7-dimethyl-8-oxo-8-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid?
The canonical SMILES for 2-ethyl-2,7-dimethyl-8-oxo-8-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid is CCC(C)(CCCCC(C)C(=O)OC1(C)CC2(C)CCC1(C)C2(C)C)C(=O)O.
What is the InChIKey of 2-ethyl-2,7-dimethyl-8-oxo-8-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid?
The InChIKey is UNUZNWOTHUJXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4/c1-9-21(5,19(26)27)13-11-10-12-17(2)18(25)28-24(8)16-22(6)14-15-23(24,7)20(22,3)4/h17H,9-16H2,1-8H3,(H,26,27).
What are the key properties of 2-ethyl-2,7-dimethyl-8-oxo-8-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid?
2-ethyl-2,7-dimethyl-8-oxo-8-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid has a molecular weight of 394.60 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2,7-dimethyl-8-oxo-8-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]octanoic acid is sourced from PubChem (CID 20679942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).