2,2-dimethyl-3-[(Z)-3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid

C12H15F3O4 — CID 70489828

IUPAC2,2-dimethyl-3-[(Z)-3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(/C=C\C(=O)OCCC(F)(F)F)C1C(=O)O
InChIInChI=1S/C12H15F3O4/c1-11(2)7(9(11)10(17)18)3-4-8(16)19-6-5-12(13,14)15/h3-4,7,9H,5-6H2,1-2H3,(H,17,18)/b4-3-
InChIKeyORHCCGJCLRSBLT-ARJAWSKDSA-N
MW280.24 g/mol
LogP2.39
Rot. Bonds5

About 2,2-dimethyl-3-[(Z)-3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[(Z)-3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 70489828) has the molecular formula C12H15F3O4 and a molecular weight of 280.24 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(Z)-3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(Z)-3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
PubChem CID70489828
Molecular FormulaC12H15F3O4
Molecular Weight280.24 g/mol
Exact Mass280.09
IUPAC Name2,2-dimethyl-3-[(Z)-3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(/C=C\C(=O)OCCC(F)(F)F)C1C(=O)O
InChIInChI=1S/C12H15F3O4/c1-11(2)7(9(11)10(17)18)3-4-8(16)19-6-5-12(13,14)15/h3-4,7,9H,5-6H2,1-2H3,(H,17,18)/b4-3-
InChIKeyORHCCGJCLRSBLT-ARJAWSKDSA-N
XLogP2.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(Z)-3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[(Z)-3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid (CID 70489828) is 2,2-dimethyl-3-[(Z)-3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(Z)-3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[(Z)-3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid is CC1(C)C(/C=C\C(=O)OCCC(F)(F)F)C1C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[(Z)-3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is ORHCCGJCLRSBLT-ARJAWSKDSA-N. The full InChI is InChI=1S/C12H15F3O4/c1-11(2)7(9(11)10(17)18)3-4-8(16)19-6-5-12(13,14)15/h3-4,7,9H,5-6H2,1-2H3,(H,17,18)/b4-3-.
What are the key properties of 2,2-dimethyl-3-[(Z)-3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[(Z)-3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 280.24 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(Z)-3-oxo-3-(3,3,3-trifluoropropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70489828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).