ethyl 3-cyclopropyl-2-fluorobut-2-enoate

C9H13FO2 — CID 126623051

IUPACethyl 3-cyclopropyl-2-fluorobut-2-enoate
SMILESCCOC(=O)C(F)=C(C)C1CC1
InChIInChI=1S/C9H13FO2/c1-3-12-9(11)8(10)6(2)7-4-5-7/h7H,3-5H2,1-2H3
InChIKeyOBERRPZQCSOPAQ-UHFFFAOYSA-N
MW172.20 g/mol
LogP2.20
Rot. Bonds3

About ethyl 3-cyclopropyl-2-fluorobut-2-enoate

ethyl 3-cyclopropyl-2-fluorobut-2-enoate (PubChem CID 126623051) has the molecular formula C9H13FO2 and a molecular weight of 172.20 g/mol. Its IUPAC name is ethyl 3-cyclopropyl-2-fluorobut-2-enoate.

Molecular Properties

Compound Nameethyl 3-cyclopropyl-2-fluorobut-2-enoate
PubChem CID126623051
Molecular FormulaC9H13FO2
Molecular Weight172.20 g/mol
Exact Mass172.09
IUPAC Nameethyl 3-cyclopropyl-2-fluorobut-2-enoate
SMILESCCOC(=O)C(F)=C(C)C1CC1
InChIInChI=1S/C9H13FO2/c1-3-12-9(11)8(10)6(2)7-4-5-7/h7H,3-5H2,1-2H3
InChIKeyOBERRPZQCSOPAQ-UHFFFAOYSA-N
XLogP2.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 52.20
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 3-cyclopropyl-2-fluorobut-2-enoate?
The IUPAC name of ethyl 3-cyclopropyl-2-fluorobut-2-enoate (CID 126623051) is ethyl 3-cyclopropyl-2-fluorobut-2-enoate.
What is the SMILES notation for ethyl 3-cyclopropyl-2-fluorobut-2-enoate?
The canonical SMILES for ethyl 3-cyclopropyl-2-fluorobut-2-enoate is CCOC(=O)C(F)=C(C)C1CC1.
What is the InChIKey of ethyl 3-cyclopropyl-2-fluorobut-2-enoate?
The InChIKey is OBERRPZQCSOPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO2/c1-3-12-9(11)8(10)6(2)7-4-5-7/h7H,3-5H2,1-2H3.
What are the key properties of ethyl 3-cyclopropyl-2-fluorobut-2-enoate?
ethyl 3-cyclopropyl-2-fluorobut-2-enoate has a molecular weight of 172.20 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopropyl-2-fluorobut-2-enoate is sourced from PubChem (CID 126623051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).