ethyl (Z)-3-[2-(2,2-dimethylpropyl)cyclopropyl]-2-fluoroprop-2-enoate

C13H21FO2 — CID 172640151

IUPACethyl (Z)-3-[2-(2,2-dimethylpropyl)cyclopropyl]-2-fluoroprop-2-enoate
SMILESCCOC(=O)/C(F)=C/C1CC1CC(C)(C)C
InChIInChI=1S/C13H21FO2/c1-5-16-12(15)11(14)7-9-6-10(9)8-13(2,3)4/h7,9-10H,5-6,8H2,1-4H3/b11-7-
InChIKeyPZMGRWJBKXDGPC-XFFZJAGNSA-N
MW228.31 g/mol
LogP3.48
Rot. Bonds4

About ethyl (Z)-3-[2-(2,2-dimethylpropyl)cyclopropyl]-2-fluoroprop-2-enoate

ethyl (Z)-3-[2-(2,2-dimethylpropyl)cyclopropyl]-2-fluoroprop-2-enoate (PubChem CID 172640151) has the molecular formula C13H21FO2 and a molecular weight of 228.31 g/mol. Its IUPAC name is ethyl (Z)-3-[2-(2,2-dimethylpropyl)cyclopropyl]-2-fluoroprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[2-(2,2-dimethylpropyl)cyclopropyl]-2-fluoroprop-2-enoate
PubChem CID172640151
Molecular FormulaC13H21FO2
Molecular Weight228.31 g/mol
Exact Mass228.15
IUPAC Nameethyl (Z)-3-[2-(2,2-dimethylpropyl)cyclopropyl]-2-fluoroprop-2-enoate
SMILESCCOC(=O)/C(F)=C/C1CC1CC(C)(C)C
InChIInChI=1S/C13H21FO2/c1-5-16-12(15)11(14)7-9-6-10(9)8-13(2,3)4/h7,9-10H,5-6,8H2,1-4H3/b11-7-
InChIKeyPZMGRWJBKXDGPC-XFFZJAGNSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 ethyl (Z)-3-[2-(2,2-dimethylpropyl)cyclopropyl]-2-fluoroprop-2-enoate?
The IUPAC name of ethyl (Z)-3-[2-(2,2-dimethylpropyl)cyclopropyl]-2-fluoroprop-2-enoate (CID 172640151) is ethyl (Z)-3-[2-(2,2-dimethylpropyl)cyclopropyl]-2-fluoroprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[2-(2,2-dimethylpropyl)cyclopropyl]-2-fluoroprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[2-(2,2-dimethylpropyl)cyclopropyl]-2-fluoroprop-2-enoate is CCOC(=O)/C(F)=C/C1CC1CC(C)(C)C.
What is the InChIKey of ethyl (Z)-3-[2-(2,2-dimethylpropyl)cyclopropyl]-2-fluoroprop-2-enoate?
The InChIKey is PZMGRWJBKXDGPC-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H21FO2/c1-5-16-12(15)11(14)7-9-6-10(9)8-13(2,3)4/h7,9-10H,5-6,8H2,1-4H3/b11-7-.
What are the key properties of ethyl (Z)-3-[2-(2,2-dimethylpropyl)cyclopropyl]-2-fluoroprop-2-enoate?
ethyl (Z)-3-[2-(2,2-dimethylpropyl)cyclopropyl]-2-fluoroprop-2-enoate has a molecular weight of 228.31 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[2-(2,2-dimethylpropyl)cyclopropyl]-2-fluoroprop-2-enoate is sourced from PubChem (CID 172640151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).