trans-(1R,3R)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C11H15FO4 — CID 11128112

IUPACtrans-(1R,3R)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCOC(=O)/C(F)=C/[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C11H15FO4/c1-4-16-10(15)7(12)5-6-8(9(13)14)11(6,2)3/h5-6,8H,4H2,1-3H3,(H,13,14)/b7-5-/t6-,8-/m0/s1
InChIKeyGNACAIQZXUOEEU-SACCCDBLSA-N
MW230.23 g/mol
LogP1.76
Rot. Bonds4

About trans-(1R,3R)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1R,3R)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 11128112) has the molecular formula C11H15FO4 and a molecular weight of 230.23 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID11128112
Molecular FormulaC11H15FO4
Molecular Weight230.23 g/mol
Exact Mass230.10
IUPAC Nametrans-(1R,3R)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCOC(=O)/C(F)=C/[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C11H15FO4/c1-4-16-10(15)7(12)5-6-8(9(13)14)11(6,2)3/h5-6,8H,4H2,1-3H3,(H,13,14)/b7-5-/t6-,8-/m0/s1
InChIKeyGNACAIQZXUOEEU-SACCCDBLSA-N
XLogP1.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trans-(1R,3R)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 11128112) is trans-(1R,3R)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCOC(=O)/C(F)=C/[C@H]1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of trans-(1R,3R)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is GNACAIQZXUOEEU-SACCCDBLSA-N. The full InChI is InChI=1S/C11H15FO4/c1-4-16-10(15)7(12)5-6-8(9(13)14)11(6,2)3/h5-6,8H,4H2,1-3H3,(H,13,14)/b7-5-/t6-,8-/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3R)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 230.23 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 11128112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).