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

C17H18F6O3 — CID 12817668

IUPAC(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3,3-bis(trifluoromethyl)cyclopropane-1-carboxylate
SMILESC=CCC1=C(C)C(OC(=O)C2C(C)(C)C2(C(F)(F)F)C(F)(F)F)CC1=O
InChIInChI=1S/C17H18F6O3/c1-5-6-9-8(2)11(7-10(9)24)26-13(25)12-14(3,4)15(12,16(18,19)20)17(21,22)23/h5,11-12H,1,6-7H2,2-4H3
InChIKeyXJZZEXHQIHLEHW-UHFFFAOYSA-N
MW384.32 g/mol
LogP4.53
Rot. Bonds4

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

(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3,3-bis(trifluoromethyl)cyclopropane-1-carboxylate (PubChem CID 12817668) has the molecular formula C17H18F6O3 and a molecular weight of 384.32 g/mol. Its IUPAC name is (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3,3-bis(trifluoromethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3,3-bis(trifluoromethyl)cyclopropane-1-carboxylate
PubChem CID12817668
Molecular FormulaC17H18F6O3
Molecular Weight384.32 g/mol
Exact Mass384.12
IUPAC Name(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3,3-bis(trifluoromethyl)cyclopropane-1-carboxylate
SMILESC=CCC1=C(C)C(OC(=O)C2C(C)(C)C2(C(F)(F)F)C(F)(F)F)CC1=O
InChIInChI=1S/C17H18F6O3/c1-5-6-9-8(2)11(7-10(9)24)26-13(25)12-14(3,4)15(12,16(18,19)20)17(21,22)23/h5,11-12H,1,6-7H2,2-4H3
InChIKeyXJZZEXHQIHLEHW-UHFFFAOYSA-N
XLogP4.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Allethrins
CID 11442
Pyrethrin II
CID 5281555
Prallethrin
CID 9839306
Pyrethrin I
CID 5281045
Bioallethrin
CID 15558638
S-Bioallethrin
CID 62829
Cinerin I
CID 5281547
cinerin II
CID 5281548
Jasmolin I
CID 12304687
Jasmolin II
CID 12304690
[(1R)-2-Methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 16403316
(-)-trans-(S)-allethrin
CID 908624

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3,3-bis(trifluoromethyl)cyclopropane-1-carboxylate?
The IUPAC name of (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3,3-bis(trifluoromethyl)cyclopropane-1-carboxylate (CID 12817668) is (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3,3-bis(trifluoromethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3,3-bis(trifluoromethyl)cyclopropane-1-carboxylate?
The canonical SMILES for (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3,3-bis(trifluoromethyl)cyclopropane-1-carboxylate is C=CCC1=C(C)C(OC(=O)C2C(C)(C)C2(C(F)(F)F)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-dimethyl-3,3-bis(trifluoromethyl)cyclopropane-1-carboxylate?
The InChIKey is XJZZEXHQIHLEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6O3/c1-5-6-9-8(2)11(7-10(9)24)26-13(25)12-14(3,4)15(12,16(18,19)20)17(21,22)23/h5,11-12H,1,6-7H2,2-4H3.
What are the key properties of (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3,3-bis(trifluoromethyl)cyclopropane-1-carboxylate?
(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3,3-bis(trifluoromethyl)cyclopropane-1-carboxylate has a molecular weight of 384.32 g/mol, XLogP of 4.53, 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-dimethyl-3,3-bis(trifluoromethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 12817668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).