trans-(1R,3R)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H19FO4 — CID 13372597

IUPACtrans-(1R,3R)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)/C(F)=C\[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C13H19FO4/c1-12(2,3)18-11(17)8(14)6-7-9(10(15)16)13(7,4)5/h6-7,9H,1-5H3,(H,15,16)/b8-6+/t7-,9-/m0/s1
InChIKeyGJRLRWILVCEVKI-RPAOPIHUSA-N
MW258.29 g/mol
LogP2.54
Rot. Bonds3

About trans-(1R,3R)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1R,3R)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 13372597) has the molecular formula C13H19FO4 and a molecular weight of 258.29 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID13372597
Molecular FormulaC13H19FO4
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Nametrans-(1R,3R)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)/C(F)=C\[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C13H19FO4/c1-12(2,3)18-11(17)8(14)6-7-9(10(15)16)13(7,4)5/h6-7,9H,1-5H3,(H,15,16)/b8-6+/t7-,9-/m0/s1
InChIKeyGJRLRWILVCEVKI-RPAOPIHUSA-N
XLogP2.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.54
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 trans-(1R,3R)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 13372597) is trans-(1R,3R)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)/C(F)=C\[C@H]1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of trans-(1R,3R)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is GJRLRWILVCEVKI-RPAOPIHUSA-N. The full InChI is InChI=1S/C13H19FO4/c1-12(2,3)18-11(17)8(14)6-7-9(10(15)16)13(7,4)5/h6-7,9H,1-5H3,(H,15,16)/b8-6+/t7-,9-/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3R)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 258.29 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(E)-2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 13372597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).