2-methylpropyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate

C12H19FO2 — CID 154492700

IUPAC2-methylpropyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate
SMILESCC(C)COC(=O)C(F)=CC1CC1(C)C
InChIInChI=1S/C12H19FO2/c1-8(2)7-15-11(14)10(13)5-9-6-12(9,3)4/h5,8-9H,6-7H2,1-4H3
InChIKeyPNDXWHPEFLCUPR-UHFFFAOYSA-N
MW214.28 g/mol
LogP3.09
Rot. Bonds4

About 2-methylpropyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate

2-methylpropyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate (PubChem CID 154492700) has the molecular formula C12H19FO2 and a molecular weight of 214.28 g/mol. Its IUPAC name is 2-methylpropyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate.

Molecular Properties

Compound Name2-methylpropyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate
PubChem CID154492700
Molecular FormulaC12H19FO2
Molecular Weight214.28 g/mol
Exact Mass214.14
IUPAC Name2-methylpropyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate
SMILESCC(C)COC(=O)C(F)=CC1CC1(C)C
InChIInChI=1S/C12H19FO2/c1-8(2)7-15-11(14)10(13)5-9-6-12(9,3)4/h5,8-9H,6-7H2,1-4H3
InChIKeyPNDXWHPEFLCUPR-UHFFFAOYSA-N
XLogP3.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 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 2-methylpropyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate?
The IUPAC name of 2-methylpropyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate (CID 154492700) is 2-methylpropyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate.
What is the SMILES notation for 2-methylpropyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate?
The canonical SMILES for 2-methylpropyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate is CC(C)COC(=O)C(F)=CC1CC1(C)C.
What is the InChIKey of 2-methylpropyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate?
The InChIKey is PNDXWHPEFLCUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO2/c1-8(2)7-15-11(14)10(13)5-9-6-12(9,3)4/h5,8-9H,6-7H2,1-4H3.
What are the key properties of 2-methylpropyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate?
2-methylpropyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate has a molecular weight of 214.28 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate is sourced from PubChem (CID 154492700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).