propan-2-yl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate

C11H17FO2 — CID 23168327

IUPACpropan-2-yl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate
SMILESCC(C)OC(=O)/C(F)=C\C1CC1(C)C
InChIInChI=1S/C11H17FO2/c1-7(2)14-10(13)9(12)5-8-6-11(8,3)4/h5,7-8H,6H2,1-4H3/b9-5+
InChIKeyLRNXQVGLSJAAFU-WEVVVXLNSA-N
MW200.25 g/mol
LogP2.84
Rot. Bonds3

About propan-2-yl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate

propan-2-yl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate (PubChem CID 23168327) has the molecular formula C11H17FO2 and a molecular weight of 200.25 g/mol. Its IUPAC name is propan-2-yl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate
PubChem CID23168327
Molecular FormulaC11H17FO2
Molecular Weight200.25 g/mol
Exact Mass200.12
IUPAC Namepropan-2-yl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate
SMILESCC(C)OC(=O)/C(F)=C\C1CC1(C)C
InChIInChI=1S/C11H17FO2/c1-7(2)14-10(13)9(12)5-8-6-11(8,3)4/h5,7-8H,6H2,1-4H3/b9-5+
InChIKeyLRNXQVGLSJAAFU-WEVVVXLNSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.25
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze propan-2-yl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate 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 propan-2-yl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate?
The IUPAC name of propan-2-yl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate (CID 23168327) is propan-2-yl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate?
The canonical SMILES for propan-2-yl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate is CC(C)OC(=O)/C(F)=C\C1CC1(C)C.
What is the InChIKey of propan-2-yl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate?
The InChIKey is LRNXQVGLSJAAFU-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H17FO2/c1-7(2)14-10(13)9(12)5-8-6-11(8,3)4/h5,7-8H,6H2,1-4H3/b9-5+.
What are the key properties of propan-2-yl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate?
propan-2-yl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate has a molecular weight of 200.25 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate is sourced from PubChem (CID 23168327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).