2,2,3,3-tetramethyl-1-[2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxylic acid

C16H21F3O3 — CID 67727559

IUPAC2,2,3,3-tetramethyl-1-[2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxylic acid
SMILESCC1=C(CC(F)(F)F)C(=O)CC1C1(C(=O)O)C(C)(C)C1(C)C
InChIInChI=1S/C16H21F3O3/c1-8-9(7-15(17,18)19)11(20)6-10(8)16(12(21)22)13(2,3)14(16,4)5/h10H,6-7H2,1-5H3,(H,21,22)
InChIKeyVPKSWBOBDGYUHU-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.98
Rot. Bonds3

About 2,2,3,3-tetramethyl-1-[2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxylic acid

2,2,3,3-tetramethyl-1-[2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxylic acid (PubChem CID 67727559) has the molecular formula C16H21F3O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is 2,2,3,3-tetramethyl-1-[2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2,3,3-tetramethyl-1-[2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxylic acid
PubChem CID67727559
Molecular FormulaC16H21F3O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC Name2,2,3,3-tetramethyl-1-[2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxylic acid
SMILESCC1=C(CC(F)(F)F)C(=O)CC1C1(C(=O)O)C(C)(C)C1(C)C
InChIInChI=1S/C16H21F3O3/c1-8-9(7-15(17,18)19)11(20)6-10(8)16(12(21)22)13(2,3)14(16,4)5/h10H,6-7H2,1-5H3,(H,21,22)
InChIKeyVPKSWBOBDGYUHU-UHFFFAOYSA-N
XLogP3.98
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetramethyl-1-[2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2,3,3-tetramethyl-1-[2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxylic acid (CID 67727559) is 2,2,3,3-tetramethyl-1-[2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2,3,3-tetramethyl-1-[2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2,3,3-tetramethyl-1-[2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxylic acid is CC1=C(CC(F)(F)F)C(=O)CC1C1(C(=O)O)C(C)(C)C1(C)C.
What is the InChIKey of 2,2,3,3-tetramethyl-1-[2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxylic acid?
The InChIKey is VPKSWBOBDGYUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O3/c1-8-9(7-15(17,18)19)11(20)6-10(8)16(12(21)22)13(2,3)14(16,4)5/h10H,6-7H2,1-5H3,(H,21,22).
What are the key properties of 2,2,3,3-tetramethyl-1-[2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxylic acid?
2,2,3,3-tetramethyl-1-[2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxylic acid has a molecular weight of 318.34 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetramethyl-1-[2-methyl-4-oxo-3-(2,2,2-trifluoroethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67727559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).