(3-ethoxy-2-fluoro-3-oxoprop-1-enyl) cyclopropanecarboxylate

C9H11FO4 — CID 70472016

IUPAC(3-ethoxy-2-fluoro-3-oxoprop-1-enyl) cyclopropanecarboxylate
SMILESCCOC(=O)C(F)=COC(=O)C1CC1
InChIInChI=1S/C9H11FO4/c1-2-13-9(12)7(10)5-14-8(11)6-3-4-6/h5-6H,2-4H2,1H3
InChIKeyAIUOHSUORIHNKE-UHFFFAOYSA-N
MW202.18 g/mol
LogP1.31
Rot. Bonds4

About (3-ethoxy-2-fluoro-3-oxoprop-1-enyl) cyclopropanecarboxylate

(3-ethoxy-2-fluoro-3-oxoprop-1-enyl) cyclopropanecarboxylate (PubChem CID 70472016) has the molecular formula C9H11FO4 and a molecular weight of 202.18 g/mol. Its IUPAC name is (3-ethoxy-2-fluoro-3-oxoprop-1-enyl) cyclopropanecarboxylate.

Molecular Properties

Compound Name(3-ethoxy-2-fluoro-3-oxoprop-1-enyl) cyclopropanecarboxylate
PubChem CID70472016
Molecular FormulaC9H11FO4
Molecular Weight202.18 g/mol
Exact Mass202.06
IUPAC Name(3-ethoxy-2-fluoro-3-oxoprop-1-enyl) cyclopropanecarboxylate
SMILESCCOC(=O)C(F)=COC(=O)C1CC1
InChIInChI=1S/C9H11FO4/c1-2-13-9(12)7(10)5-14-8(11)6-3-4-6/h5-6H,2-4H2,1H3
InChIKeyAIUOHSUORIHNKE-UHFFFAOYSA-N
XLogP1.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.18
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-ethenoxy-2-fluoro-3-oxoprop-1-enyl) cyclopropanecarboxylate
CID 70516962
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
ethyl (E)-2-fluorobut-2-enoate
CID 15594785
ethyl 2-cyclopropyl-2-oxoacetate
CID 18370816
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 4-(difluoromethyl)cyclohexane-1-carboxylate
CID 59569173
ethyl (Z)-2-fluoropent-2-enoate
CID 14691806
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
ethyl 4-(2-methylpropyl)cyclohexane-1-carboxylate
CID 148815962
sodium;ethyl 2-fluoro-3-hydroxyprop-2-enoate;hydride
CID 173046033
ethyl (Z)-2-fluoro-4-methylhex-2-enoate
CID 24806138
1-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
CID 70369383

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-2-fluoro-3-oxoprop-1-enyl) cyclopropanecarboxylate?
The IUPAC name of (3-ethoxy-2-fluoro-3-oxoprop-1-enyl) cyclopropanecarboxylate (CID 70472016) is (3-ethoxy-2-fluoro-3-oxoprop-1-enyl) cyclopropanecarboxylate.
What is the SMILES notation for (3-ethoxy-2-fluoro-3-oxoprop-1-enyl) cyclopropanecarboxylate?
The canonical SMILES for (3-ethoxy-2-fluoro-3-oxoprop-1-enyl) cyclopropanecarboxylate is CCOC(=O)C(F)=COC(=O)C1CC1.
What is the InChIKey of (3-ethoxy-2-fluoro-3-oxoprop-1-enyl) cyclopropanecarboxylate?
The InChIKey is AIUOHSUORIHNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO4/c1-2-13-9(12)7(10)5-14-8(11)6-3-4-6/h5-6H,2-4H2,1H3.
What are the key properties of (3-ethoxy-2-fluoro-3-oxoprop-1-enyl) cyclopropanecarboxylate?
(3-ethoxy-2-fluoro-3-oxoprop-1-enyl) cyclopropanecarboxylate has a molecular weight of 202.18 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-2-fluoro-3-oxoprop-1-enyl) cyclopropanecarboxylate is sourced from PubChem (CID 70472016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).