4-methyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxo-5-(1,2,2,2-tetrafluoroethoxy)pentanoic acid

C17H24F4O4 — CID 59002529

IUPAC4-methyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxo-5-(1,2,2,2-tetrafluoroethoxy)pentanoic acid
SMILESCC(CC(CC1C2CCC(C2)C1C)C(=O)O)C(=O)OC(F)C(F)(F)F
InChIInChI=1S/C17H24F4O4/c1-8(15(24)25-16(18)17(19,20)21)5-12(14(22)23)7-13-9(2)10-3-4-11(13)6-10/h8-13,16H,3-7H2,1-2H3,(H,22,23)
InChIKeyJKCIKUPBXKEYTF-UHFFFAOYSA-N
MW368.37 g/mol
LogP4.19
Rot. Bonds7

About 4-methyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxo-5-(1,2,2,2-tetrafluoroethoxy)pentanoic acid

4-methyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxo-5-(1,2,2,2-tetrafluoroethoxy)pentanoic acid (PubChem CID 59002529) has the molecular formula C17H24F4O4 and a molecular weight of 368.37 g/mol. Its IUPAC name is 4-methyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxo-5-(1,2,2,2-tetrafluoroethoxy)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxo-5-(1,2,2,2-tetrafluoroethoxy)pentanoic acid
PubChem CID59002529
Molecular FormulaC17H24F4O4
Molecular Weight368.37 g/mol
Exact Mass368.16
IUPAC Name4-methyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxo-5-(1,2,2,2-tetrafluoroethoxy)pentanoic acid
SMILESCC(CC(CC1C2CCC(C2)C1C)C(=O)O)C(=O)OC(F)C(F)(F)F
InChIInChI=1S/C17H24F4O4/c1-8(15(24)25-16(18)17(19,20)21)5-12(14(22)23)7-13-9(2)10-3-4-11(13)6-10/h8-13,16H,3-7H2,1-2H3,(H,22,23)
InChIKeyJKCIKUPBXKEYTF-UHFFFAOYSA-N
XLogP4.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxo-5-(1,2,2,2-tetrafluoroethoxy)pentanoic acid?
The IUPAC name of 4-methyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxo-5-(1,2,2,2-tetrafluoroethoxy)pentanoic acid (CID 59002529) is 4-methyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxo-5-(1,2,2,2-tetrafluoroethoxy)pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxo-5-(1,2,2,2-tetrafluoroethoxy)pentanoic acid?
The canonical SMILES for 4-methyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxo-5-(1,2,2,2-tetrafluoroethoxy)pentanoic acid is CC(CC(CC1C2CCC(C2)C1C)C(=O)O)C(=O)OC(F)C(F)(F)F.
What is the InChIKey of 4-methyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxo-5-(1,2,2,2-tetrafluoroethoxy)pentanoic acid?
The InChIKey is JKCIKUPBXKEYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F4O4/c1-8(15(24)25-16(18)17(19,20)21)5-12(14(22)23)7-13-9(2)10-3-4-11(13)6-10/h8-13,16H,3-7H2,1-2H3,(H,22,23).
What are the key properties of 4-methyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxo-5-(1,2,2,2-tetrafluoroethoxy)pentanoic acid?
4-methyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxo-5-(1,2,2,2-tetrafluoroethoxy)pentanoic acid has a molecular weight of 368.37 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxo-5-(1,2,2,2-tetrafluoroethoxy)pentanoic acid is sourced from PubChem (CID 59002529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).