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

C9H13FO2 — CID 67825553

IUPACmethyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate
SMILESCOC(=O)C(F)=CC1CC1(C)C
InChIInChI=1S/C9H13FO2/c1-9(2)5-6(9)4-7(10)8(11)12-3/h4,6H,5H2,1-3H3
InChIKeyBSTSLQCYWLUMFY-UHFFFAOYSA-N
MW172.20 g/mol
LogP2.06
Rot. Bonds2

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

methyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate (PubChem CID 67825553) has the molecular formula C9H13FO2 and a molecular weight of 172.20 g/mol. Its IUPAC name is methyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate
PubChem CID67825553
Molecular FormulaC9H13FO2
Molecular Weight172.20 g/mol
Exact Mass172.09
IUPAC Namemethyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate
SMILESCOC(=O)C(F)=CC1CC1(C)C
InChIInChI=1S/C9H13FO2/c1-9(2)5-6(9)4-7(10)8(11)12-3/h4,6H,5H2,1-3H3
InChIKeyBSTSLQCYWLUMFY-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate?
The IUPAC name of methyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate (CID 67825553) is methyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate.
What is the SMILES notation for methyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate?
The canonical SMILES for methyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate is COC(=O)C(F)=CC1CC1(C)C.
What is the InChIKey of methyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate?
The InChIKey is BSTSLQCYWLUMFY-UHFFFAOYSA-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.
What are the key properties of methyl 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate?
methyl 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 3-(2,2-dimethylcyclopropyl)-2-fluoroprop-2-enoate is sourced from PubChem (CID 67825553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).