ethyl 4-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)-4-hydroxy-2-oxocyclohexane-1-carboxylate

C14H21FO6 — CID 135010854

IUPACethyl 4-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)-4-hydroxy-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)CC1(O)CCC(C(=O)OCC)C(=O)C1CF
InChIInChI=1S/C14H21FO6/c1-3-20-11(16)7-14(19)6-5-9(13(18)21-4-2)12(17)10(14)8-15/h9-10,19H,3-8H2,1-2H3
InChIKeyPSHAPLZFPYHCDD-UHFFFAOYSA-N
MW304.31 g/mol
LogP0.80
Rot. Bonds6

About ethyl 4-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)-4-hydroxy-2-oxocyclohexane-1-carboxylate

ethyl 4-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)-4-hydroxy-2-oxocyclohexane-1-carboxylate (PubChem CID 135010854) has the molecular formula C14H21FO6 and a molecular weight of 304.31 g/mol. Its IUPAC name is ethyl 4-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)-4-hydroxy-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)-4-hydroxy-2-oxocyclohexane-1-carboxylate
PubChem CID135010854
Molecular FormulaC14H21FO6
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC Nameethyl 4-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)-4-hydroxy-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)CC1(O)CCC(C(=O)OCC)C(=O)C1CF
InChIInChI=1S/C14H21FO6/c1-3-20-11(16)7-14(19)6-5-9(13(18)21-4-2)12(17)10(14)8-15/h9-10,19H,3-8H2,1-2H3
InChIKeyPSHAPLZFPYHCDD-UHFFFAOYSA-N
XLogP0.80
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)-4-hydroxy-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)-4-hydroxy-2-oxocyclohexane-1-carboxylate (CID 135010854) is ethyl 4-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)-4-hydroxy-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)-4-hydroxy-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)-4-hydroxy-2-oxocyclohexane-1-carboxylate is CCOC(=O)CC1(O)CCC(C(=O)OCC)C(=O)C1CF.
What is the InChIKey of ethyl 4-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)-4-hydroxy-2-oxocyclohexane-1-carboxylate?
The InChIKey is PSHAPLZFPYHCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO6/c1-3-20-11(16)7-14(19)6-5-9(13(18)21-4-2)12(17)10(14)8-15/h9-10,19H,3-8H2,1-2H3.
What are the key properties of ethyl 4-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)-4-hydroxy-2-oxocyclohexane-1-carboxylate?
ethyl 4-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)-4-hydroxy-2-oxocyclohexane-1-carboxylate has a molecular weight of 304.31 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)-4-hydroxy-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 135010854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).