diethyl (E)-2-cyclohexyl-3-fluorobut-2-enedioate

C14H21FO4 — CID 10016073

IUPACdiethyl (E)-2-cyclohexyl-3-fluorobut-2-enedioate
SMILESCCOC(=O)/C(F)=C(\C(=O)OCC)C1CCCCC1
InChIInChI=1S/C14H21FO4/c1-3-18-13(16)11(10-8-6-5-7-9-10)12(15)14(17)19-4-2/h10H,3-9H2,1-2H3/b12-11+
InChIKeyMFHCXGODVGKDPI-VAWYXSNFSA-N
MW272.32 g/mol
LogP2.92
Rot. Bonds5

About diethyl (E)-2-cyclohexyl-3-fluorobut-2-enedioate

diethyl (E)-2-cyclohexyl-3-fluorobut-2-enedioate (PubChem CID 10016073) has the molecular formula C14H21FO4 and a molecular weight of 272.32 g/mol. Its IUPAC name is diethyl (E)-2-cyclohexyl-3-fluorobut-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-cyclohexyl-3-fluorobut-2-enedioate
PubChem CID10016073
Molecular FormulaC14H21FO4
Molecular Weight272.32 g/mol
Exact Mass272.14
IUPAC Namediethyl (E)-2-cyclohexyl-3-fluorobut-2-enedioate
SMILESCCOC(=O)/C(F)=C(\C(=O)OCC)C1CCCCC1
InChIInChI=1S/C14H21FO4/c1-3-18-13(16)11(10-8-6-5-7-9-10)12(15)14(17)19-4-2/h10H,3-9H2,1-2H3/b12-11+
InChIKeyMFHCXGODVGKDPI-VAWYXSNFSA-N
XLogP2.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 175609
Cyclohexene-1,2-dicarboxylic acid, bis(2-ethylhexyl) ester
CID 94201
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
CID 175173
Ethyl 2-methylcyclohex-1-ene-1-carboxylate
CID 14890156
Diethyl 4-(1-fluorodecyl)cyclohexa-1,4-diene-1,2-dicarboxylate
CID 135010915
diethyl 4-[(1R)-1-fluorodecyl]cyclohexa-1,4-diene-1,2-dicarboxylate
CID 135011332
1-O-ethyl 6-O-(2,2,2-trifluoroethyl) (2Z,4E)-2-cyclohexylhexa-2,4-dienedioate
CID 138965631
Methyl 3-methyl-2-oxo-1-oxaspiro(4.5)dec-3-ene-4-carboxylate
CID 596948
dimethyl (Z)-2-cyclohexylbut-2-enedioate
CID 13005768
diethyl (Z)-2-(cyclohexylmethyl)but-2-enedioate
CID 12644236
3-Cyclohexyl-4-methylfuran-2,5-dione
CID 53752761
Cyclohexene-1,4-dicarboxylic acid dibutyl ester
CID 67041183

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-cyclohexyl-3-fluorobut-2-enedioate?
The IUPAC name of diethyl (E)-2-cyclohexyl-3-fluorobut-2-enedioate (CID 10016073) is diethyl (E)-2-cyclohexyl-3-fluorobut-2-enedioate.
What is the SMILES notation for diethyl (E)-2-cyclohexyl-3-fluorobut-2-enedioate?
The canonical SMILES for diethyl (E)-2-cyclohexyl-3-fluorobut-2-enedioate is CCOC(=O)/C(F)=C(\C(=O)OCC)C1CCCCC1.
What is the InChIKey of diethyl (E)-2-cyclohexyl-3-fluorobut-2-enedioate?
The InChIKey is MFHCXGODVGKDPI-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H21FO4/c1-3-18-13(16)11(10-8-6-5-7-9-10)12(15)14(17)19-4-2/h10H,3-9H2,1-2H3/b12-11+.
What are the key properties of diethyl (E)-2-cyclohexyl-3-fluorobut-2-enedioate?
diethyl (E)-2-cyclohexyl-3-fluorobut-2-enedioate has a molecular weight of 272.32 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-cyclohexyl-3-fluorobut-2-enedioate is sourced from PubChem (CID 10016073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).