2-ethyl-2,4,4-trimethyl-5-oxo-5-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]pentanoic acid

C22H38O4 — CID 20679935

IUPAC2-ethyl-2,4,4-trimethyl-5-oxo-5-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]pentanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)OC1(C)CC2(C)CCC1(C)C2(C)C)C(=O)O
InChIInChI=1S/C22H38O4/c1-10-19(6,15(23)24)13-17(2,3)16(25)26-22(9)14-20(7)11-12-21(22,8)18(20,4)5/h10-14H2,1-9H3,(H,23,24)
InChIKeyYWJVKCGVVLXYAG-UHFFFAOYSA-N
MW366.54 g/mol
LogP5.44
Rot. Bonds6

About 2-ethyl-2,4,4-trimethyl-5-oxo-5-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]pentanoic acid

2-ethyl-2,4,4-trimethyl-5-oxo-5-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]pentanoic acid (PubChem CID 20679935) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 2-ethyl-2,4,4-trimethyl-5-oxo-5-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]pentanoic acid.

Molecular Properties

Compound Name2-ethyl-2,4,4-trimethyl-5-oxo-5-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]pentanoic acid
PubChem CID20679935
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name2-ethyl-2,4,4-trimethyl-5-oxo-5-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]pentanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)OC1(C)CC2(C)CCC1(C)C2(C)C)C(=O)O
InChIInChI=1S/C22H38O4/c1-10-19(6,15(23)24)13-17(2,3)16(25)26-22(9)14-20(7)11-12-21(22,8)18(20,4)5/h10-14H2,1-9H3,(H,23,24)
InChIKeyYWJVKCGVVLXYAG-UHFFFAOYSA-N
XLogP5.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2,4,4-trimethyl-5-oxo-5-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]pentanoic acid?
The IUPAC name of 2-ethyl-2,4,4-trimethyl-5-oxo-5-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]pentanoic acid (CID 20679935) is 2-ethyl-2,4,4-trimethyl-5-oxo-5-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]pentanoic acid.
What is the SMILES notation for 2-ethyl-2,4,4-trimethyl-5-oxo-5-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]pentanoic acid?
The canonical SMILES for 2-ethyl-2,4,4-trimethyl-5-oxo-5-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]pentanoic acid is CCC(C)(CC(C)(C)C(=O)OC1(C)CC2(C)CCC1(C)C2(C)C)C(=O)O.
What is the InChIKey of 2-ethyl-2,4,4-trimethyl-5-oxo-5-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]pentanoic acid?
The InChIKey is YWJVKCGVVLXYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4/c1-10-19(6,15(23)24)13-17(2,3)16(25)26-22(9)14-20(7)11-12-21(22,8)18(20,4)5/h10-14H2,1-9H3,(H,23,24).
What are the key properties of 2-ethyl-2,4,4-trimethyl-5-oxo-5-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]pentanoic acid?
2-ethyl-2,4,4-trimethyl-5-oxo-5-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]pentanoic acid has a molecular weight of 366.54 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2,4,4-trimethyl-5-oxo-5-[(1,2,4,7,7-pentamethyl-2-bicyclo[2.2.1]heptanyl)oxy]pentanoic acid is sourced from PubChem (CID 20679935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).