diethyl 4-[(1R)-1-fluorodecyl]cyclohexa-1,4-diene-1,2-dicarboxylate

C22H35FO4 — CID 135011332

IUPACdiethyl 4-[(1R)-1-fluorodecyl]cyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCCCCCCCCC[C@@H](F)C1=CCC(C(=O)OCC)=C(C(=O)OCC)C1
InChIInChI=1S/C22H35FO4/c1-4-7-8-9-10-11-12-13-20(23)17-14-15-18(21(24)26-5-2)19(16-17)22(25)27-6-3/h14,20H,4-13,15-16H2,1-3H3/t20-/m1/s1
InChIKeyLYQGGQJGRMSOMA-HXUWFJFHSA-N
MW382.52 g/mol
LogP5.61
Rot. Bonds13

About diethyl 4-[(1R)-1-fluorodecyl]cyclohexa-1,4-diene-1,2-dicarboxylate

diethyl 4-[(1R)-1-fluorodecyl]cyclohexa-1,4-diene-1,2-dicarboxylate (PubChem CID 135011332) has the molecular formula C22H35FO4 and a molecular weight of 382.52 g/mol. Its IUPAC name is diethyl 4-[(1R)-1-fluorodecyl]cyclohexa-1,4-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[(1R)-1-fluorodecyl]cyclohexa-1,4-diene-1,2-dicarboxylate
PubChem CID135011332
Molecular FormulaC22H35FO4
Molecular Weight382.52 g/mol
Exact Mass382.25
IUPAC Namediethyl 4-[(1R)-1-fluorodecyl]cyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCCCCCCCCC[C@@H](F)C1=CCC(C(=O)OCC)=C(C(=O)OCC)C1
InChIInChI=1S/C22H35FO4/c1-4-7-8-9-10-11-12-13-20(23)17-14-15-18(21(24)26-5-2)19(16-17)22(25)27-6-3/h14,20H,4-13,15-16H2,1-3H3/t20-/m1/s1
InChIKeyLYQGGQJGRMSOMA-HXUWFJFHSA-N
XLogP5.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.52
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Octanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6365696
Hexadecanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 11246350
Muricadienin
CID 101949818
Nonanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6437207
Heptanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6450452
(E)-3,7-Dimethylocta-2,6-dien-1-yl tetradecanoate
CID 91694828
Reticulatamone
CID 85315312
Muridienin 3
CID 131751209
Muridienin 2
CID 131751211
13,13'-Dehydrohomoancepsenolide
CID 10045822
Homoancepsenolide
CID 10318257
(2S)-4-dodec-11-enyl-2-methyl-2H-furan-5-one
CID 10801599

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[(1R)-1-fluorodecyl]cyclohexa-1,4-diene-1,2-dicarboxylate?
The IUPAC name of diethyl 4-[(1R)-1-fluorodecyl]cyclohexa-1,4-diene-1,2-dicarboxylate (CID 135011332) is diethyl 4-[(1R)-1-fluorodecyl]cyclohexa-1,4-diene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 4-[(1R)-1-fluorodecyl]cyclohexa-1,4-diene-1,2-dicarboxylate?
The canonical SMILES for diethyl 4-[(1R)-1-fluorodecyl]cyclohexa-1,4-diene-1,2-dicarboxylate is CCCCCCCCC[C@@H](F)C1=CCC(C(=O)OCC)=C(C(=O)OCC)C1.
What is the InChIKey of diethyl 4-[(1R)-1-fluorodecyl]cyclohexa-1,4-diene-1,2-dicarboxylate?
The InChIKey is LYQGGQJGRMSOMA-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H35FO4/c1-4-7-8-9-10-11-12-13-20(23)17-14-15-18(21(24)26-5-2)19(16-17)22(25)27-6-3/h14,20H,4-13,15-16H2,1-3H3/t20-/m1/s1.
What are the key properties of diethyl 4-[(1R)-1-fluorodecyl]cyclohexa-1,4-diene-1,2-dicarboxylate?
diethyl 4-[(1R)-1-fluorodecyl]cyclohexa-1,4-diene-1,2-dicarboxylate has a molecular weight of 382.52 g/mol, XLogP of 5.61, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[(1R)-1-fluorodecyl]cyclohexa-1,4-diene-1,2-dicarboxylate is sourced from PubChem (CID 135011332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).