(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate

C17H21F3O3 — CID 12817626

IUPAC(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate
SMILESC=CCC1=C(C)C(OC(=O)C2C(C)(C)C2(C)C(F)(F)F)CC1=O
InChIInChI=1S/C17H21F3O3/c1-6-7-10-9(2)12(8-11(10)21)23-14(22)13-15(3,4)16(13,5)17(18,19)20/h6,12-13H,1,7-8H2,2-5H3
InChIKeyFORVZKBRDPLJKX-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.99
Rot. Bonds4

About (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate

(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate (PubChem CID 12817626) has the molecular formula C17H21F3O3 and a molecular weight of 330.35 g/mol. Its IUPAC name is (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate
PubChem CID12817626
Molecular FormulaC17H21F3O3
Molecular Weight330.35 g/mol
Exact Mass330.14
IUPAC Name(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate
SMILESC=CCC1=C(C)C(OC(=O)C2C(C)(C)C2(C)C(F)(F)F)CC1=O
InChIInChI=1S/C17H21F3O3/c1-6-7-10-9(2)12(8-11(10)21)23-14(22)13-15(3,4)16(13,5)17(18,19)20/h6,12-13H,1,7-8H2,2-5H3
InChIKeyFORVZKBRDPLJKX-UHFFFAOYSA-N
XLogP3.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate?
The IUPAC name of (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate (CID 12817626) is (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate?
The canonical SMILES for (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate is C=CCC1=C(C)C(OC(=O)C2C(C)(C)C2(C)C(F)(F)F)CC1=O.
What is the InChIKey of (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate?
The InChIKey is FORVZKBRDPLJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O3/c1-6-7-10-9(2)12(8-11(10)21)23-14(22)13-15(3,4)16(13,5)17(18,19)20/h6,12-13H,1,7-8H2,2-5H3.
What are the key properties of (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate?
(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate has a molecular weight of 330.35 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 12817626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).