2,2-dimethyl-3-[(E)-3,3,3-trifluoro-2-methoxyprop-1-enyl]cyclopropane-1-carboxylic acid

C10H13F3O3 — CID 20564394

IUPAC2,2-dimethyl-3-[(E)-3,3,3-trifluoro-2-methoxyprop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCO/C(=C/C1C(C(=O)O)C1(C)C)C(F)(F)F
InChIInChI=1S/C10H13F3O3/c1-9(2)5(7(9)8(14)15)4-6(16-3)10(11,12)13/h4-5,7H,1-3H3,(H,14,15)/b6-4+
InChIKeySTECAZNCKZJTOS-GQCTYLIASA-N
MW238.20 g/mol
LogP2.44
Rot. Bonds3

About 2,2-dimethyl-3-[(E)-3,3,3-trifluoro-2-methoxyprop-1-enyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[(E)-3,3,3-trifluoro-2-methoxyprop-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 20564394) has the molecular formula C10H13F3O3 and a molecular weight of 238.20 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(E)-3,3,3-trifluoro-2-methoxyprop-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(E)-3,3,3-trifluoro-2-methoxyprop-1-enyl]cyclopropane-1-carboxylic acid
PubChem CID20564394
Molecular FormulaC10H13F3O3
Molecular Weight238.20 g/mol
Exact Mass238.08
IUPAC Name2,2-dimethyl-3-[(E)-3,3,3-trifluoro-2-methoxyprop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCO/C(=C/C1C(C(=O)O)C1(C)C)C(F)(F)F
InChIInChI=1S/C10H13F3O3/c1-9(2)5(7(9)8(14)15)4-6(16-3)10(11,12)13/h4-5,7H,1-3H3,(H,14,15)/b6-4+
InChIKeySTECAZNCKZJTOS-GQCTYLIASA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(E)-3,3,3-trifluoro-2-methoxyprop-1-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[(E)-3,3,3-trifluoro-2-methoxyprop-1-enyl]cyclopropane-1-carboxylic acid (CID 20564394) is 2,2-dimethyl-3-[(E)-3,3,3-trifluoro-2-methoxyprop-1-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(E)-3,3,3-trifluoro-2-methoxyprop-1-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[(E)-3,3,3-trifluoro-2-methoxyprop-1-enyl]cyclopropane-1-carboxylic acid is CO/C(=C/C1C(C(=O)O)C1(C)C)C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-3-[(E)-3,3,3-trifluoro-2-methoxyprop-1-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is STECAZNCKZJTOS-GQCTYLIASA-N. The full InChI is InChI=1S/C10H13F3O3/c1-9(2)5(7(9)8(14)15)4-6(16-3)10(11,12)13/h4-5,7H,1-3H3,(H,14,15)/b6-4+.
What are the key properties of 2,2-dimethyl-3-[(E)-3,3,3-trifluoro-2-methoxyprop-1-enyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[(E)-3,3,3-trifluoro-2-methoxyprop-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 238.20 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(E)-3,3,3-trifluoro-2-methoxyprop-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 20564394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).