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

C18H27F3O4 — CID 59002521

IUPAC4-methyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxo-5-(1,1,1-trifluoropropan-2-yloxy)pentanoic acid
SMILESCC(CC(CC1C2CCC(C2)C1C)C(=O)O)C(=O)OC(C)C(F)(F)F
InChIInChI=1S/C18H27F3O4/c1-9(17(24)25-11(3)18(19,20)21)6-14(16(22)23)8-15-10(2)12-4-5-13(15)7-12/h9-15H,4-8H2,1-3H3,(H,22,23)
InChIKeyQPTVXUULFWCOGQ-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.28
Rot. Bonds7

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

4-methyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxo-5-(1,1,1-trifluoropropan-2-yloxy)pentanoic acid (PubChem CID 59002521) has the molecular formula C18H27F3O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 4-methyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxo-5-(1,1,1-trifluoropropan-2-yloxy)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxo-5-(1,1,1-trifluoropropan-2-yloxy)pentanoic acid
PubChem CID59002521
Molecular FormulaC18H27F3O4
Molecular Weight364.40 g/mol
Exact Mass364.19
IUPAC Name4-methyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxo-5-(1,1,1-trifluoropropan-2-yloxy)pentanoic acid
SMILESCC(CC(CC1C2CCC(C2)C1C)C(=O)O)C(=O)OC(C)C(F)(F)F
InChIInChI=1S/C18H27F3O4/c1-9(17(24)25-11(3)18(19,20)21)6-14(16(22)23)8-15-10(2)12-4-5-13(15)7-12/h9-15H,4-8H2,1-3H3,(H,22,23)
InChIKeyQPTVXUULFWCOGQ-UHFFFAOYSA-N
XLogP4.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.28
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-(1,1,1-trifluoropropan-2-yloxy)pentanoic acid?
The IUPAC name of 4-methyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxo-5-(1,1,1-trifluoropropan-2-yloxy)pentanoic acid (CID 59002521) is 4-methyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxo-5-(1,1,1-trifluoropropan-2-yloxy)pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxo-5-(1,1,1-trifluoropropan-2-yloxy)pentanoic acid?
The canonical SMILES for 4-methyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxo-5-(1,1,1-trifluoropropan-2-yloxy)pentanoic acid is CC(CC(CC1C2CCC(C2)C1C)C(=O)O)C(=O)OC(C)C(F)(F)F.
What is the InChIKey of 4-methyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxo-5-(1,1,1-trifluoropropan-2-yloxy)pentanoic acid?
The InChIKey is QPTVXUULFWCOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3O4/c1-9(17(24)25-11(3)18(19,20)21)6-14(16(22)23)8-15-10(2)12-4-5-13(15)7-12/h9-15H,4-8H2,1-3H3,(H,22,23).
What are the key properties of 4-methyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxo-5-(1,1,1-trifluoropropan-2-yloxy)pentanoic acid?
4-methyl-2-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxo-5-(1,1,1-trifluoropropan-2-yloxy)pentanoic acid has a molecular weight of 364.40 g/mol, XLogP of 4.28, 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-(1,1,1-trifluoropropan-2-yloxy)pentanoic acid is sourced from PubChem (CID 59002521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).