diethyl 3-fluoro-4-methylcyclohex-3-ene-1,1-dicarboxylate

C13H19FO4 — CID 177306740

IUPACdiethyl 3-fluoro-4-methylcyclohex-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(C)=C(F)C1
InChIInChI=1S/C13H19FO4/c1-4-17-11(15)13(12(16)18-5-2)7-6-9(3)10(14)8-13/h4-8H2,1-3H3
InChIKeyDEPFEVPBQPTBRW-UHFFFAOYSA-N
MW258.29 g/mol
LogP2.53
Rot. Bonds4

About diethyl 3-fluoro-4-methylcyclohex-3-ene-1,1-dicarboxylate

diethyl 3-fluoro-4-methylcyclohex-3-ene-1,1-dicarboxylate (PubChem CID 177306740) has the molecular formula C13H19FO4 and a molecular weight of 258.29 g/mol. Its IUPAC name is diethyl 3-fluoro-4-methylcyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-fluoro-4-methylcyclohex-3-ene-1,1-dicarboxylate
PubChem CID177306740
Molecular FormulaC13H19FO4
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Namediethyl 3-fluoro-4-methylcyclohex-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(C)=C(F)C1
InChIInChI=1S/C13H19FO4/c1-4-17-11(15)13(12(16)18-5-2)7-6-9(3)10(14)8-13/h4-8H2,1-3H3
InChIKeyDEPFEVPBQPTBRW-UHFFFAOYSA-N
XLogP2.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Cyclopentene-1,1-dicarboxylic acid, 3,4-dimethyl-, diethyl ester
CID 10922664
3-Cyclopentene-1,1-dicarboxylic acid, 3,4-dimethyl-, dimethyl ester
CID 11127576
Diethyl 3-prop-1-en-2-ylcyclopent-3-ene-1,1-dicarboxylate
CID 11184313
Diethyl cyclohept-3-ene-1,1-dicarboxylate
CID 86183831
Diethyl 2-(1,1,1-trifluoro-4-methyl-3-propan-2-ylpent-2-en-2-yl)cyclopropane-1,1-dicarboxylate
CID 166443094
Diethyl 4-methyl-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
CID 14140229
Diethyl 4-(2-methylprop-1-enyl)cyclohex-3-ene-1,1-dicarboxylate
CID 101198581
Diethyl 3,4-dimethyl-3-cyclohexene-1,1-dicarboxylate
CID 10706118
diethyl (6S)-6-[(1R)-1-fluoroethyl]-3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate
CID 101262362
Ethyl 1-(fluoromethyl)-4-methylcyclohex-3-ene-1-carboxylate
CID 144944683
Diethyl 3-fluoro-4-methylcyclopent-3-ene-1,1-dicarboxylate
CID 177306731
Diethyl 3-tert-butylcyclopent-3-ene-1,1-dicarboxylate
CID 10539847

Frequently Asked Questions

What is the IUPAC name of diethyl 3-fluoro-4-methylcyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 3-fluoro-4-methylcyclohex-3-ene-1,1-dicarboxylate (CID 177306740) is diethyl 3-fluoro-4-methylcyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-fluoro-4-methylcyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-fluoro-4-methylcyclohex-3-ene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCC(C)=C(F)C1.
What is the InChIKey of diethyl 3-fluoro-4-methylcyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is DEPFEVPBQPTBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO4/c1-4-17-11(15)13(12(16)18-5-2)7-6-9(3)10(14)8-13/h4-8H2,1-3H3.
What are the key properties of diethyl 3-fluoro-4-methylcyclohex-3-ene-1,1-dicarboxylate?
diethyl 3-fluoro-4-methylcyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 258.29 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-fluoro-4-methylcyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 177306740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).