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

C12H19FO2 — CID 67825550

IUPACbutyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate
SMILESCCCCOC(=O)C(F)=CC1CC1(C)C
InChIInChI=1S/C12H19FO2/c1-4-5-6-15-11(14)10(13)7-9-8-12(9,2)3/h7,9H,4-6,8H2,1-3H3
InChIKeyPNFQWUWPIFNCHK-UHFFFAOYSA-N
MW214.28 g/mol
LogP3.23
Rot. Bonds5

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

butyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate (PubChem CID 67825550) has the molecular formula C12H19FO2 and a molecular weight of 214.28 g/mol. Its IUPAC name is butyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate.

Molecular Properties

Compound Namebutyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate
PubChem CID67825550
Molecular FormulaC12H19FO2
Molecular Weight214.28 g/mol
Exact Mass214.14
IUPAC Namebutyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate
SMILESCCCCOC(=O)C(F)=CC1CC1(C)C
InChIInChI=1S/C12H19FO2/c1-4-5-6-15-11(14)10(13)7-9-8-12(9,2)3/h7,9H,4-6,8H2,1-3H3
InChIKeyPNFQWUWPIFNCHK-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate?
The IUPAC name of butyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate (CID 67825550) is butyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate.
What is the SMILES notation for butyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate?
The canonical SMILES for butyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate is CCCCOC(=O)C(F)=CC1CC1(C)C.
What is the InChIKey of butyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate?
The InChIKey is PNFQWUWPIFNCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO2/c1-4-5-6-15-11(14)10(13)7-9-8-12(9,2)3/h7,9H,4-6,8H2,1-3H3.
What are the key properties of butyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate?
butyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate has a molecular weight of 214.28 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate is sourced from PubChem (CID 67825550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).