methyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate

C9H13FO2 — CID 19881887

IUPACmethyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate
SMILESCOC(=O)/C(F)=C\C1CC1(C)C
InChIInChI=1S/C9H13FO2/c1-9(2)5-6(9)4-7(10)8(11)12-3/h4,6H,5H2,1-3H3/b7-4+
InChIKeyBSTSLQCYWLUMFY-QPJJXVBHSA-N
MW172.20 g/mol
LogP2.06
Rot. Bonds2

About methyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate

methyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate (PubChem CID 19881887) has the molecular formula C9H13FO2 and a molecular weight of 172.20 g/mol. Its IUPAC name is methyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate
PubChem CID19881887
Molecular FormulaC9H13FO2
Molecular Weight172.20 g/mol
Exact Mass172.09
IUPAC Namemethyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate
SMILESCOC(=O)/C(F)=C\C1CC1(C)C
InChIInChI=1S/C9H13FO2/c1-9(2)5-6(9)4-7(10)8(11)12-3/h4,6H,5H2,1-3H3/b7-4+
InChIKeyBSTSLQCYWLUMFY-QPJJXVBHSA-N
XLogP2.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 52.06
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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Related Compounds

ethyl (Z)-2-fluoro-3-(2-pentan-3-ylcyclopropyl)prop-2-enoate
CID 171855211
ethyl (Z)-3-[2-(2,2-dimethylpropyl)cyclopropyl]-2-fluoroprop-2-enoate
CID 172640151
methyl 3-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 14043453
tert-butyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate
CID 23044335
ethyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate
CID 23166311
propyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate
CID 23168303
propan-2-yl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate
CID 23168327
Methyl 3-(2-fluoro-3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 53761735
Tert-butyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate
CID 57013035
methyl (E,4S)-2-fluoro-4,5-dimethylhex-2-enoate
CID 58304691
Butyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate
CID 67825550
Methyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate
CID 67825553

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate?
The IUPAC name of methyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate (CID 19881887) is methyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate?
The canonical SMILES for methyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate is COC(=O)/C(F)=C\C1CC1(C)C.
What is the InChIKey of methyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate?
The InChIKey is BSTSLQCYWLUMFY-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H13FO2/c1-9(2)5-6(9)4-7(10)8(11)12-3/h4,6H,5H2,1-3H3/b7-4+.
What are the key properties of methyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate?
methyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate has a molecular weight of 172.20 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate is sourced from PubChem (CID 19881887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).