1-O-ethyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate

C14H13F5O4 — CID 91731999

IUPAC1-O-ethyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate
SMILESCCOC(=O)CCC(=O)OC(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H13F5O4/c1-3-22-7(20)4-5-8(21)23-6(2)9-10(15)12(17)14(19)13(18)11(9)16/h6H,3-5H2,1-2H3
InChIKeyOVUCRNDGRPPRSX-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.33
Rot. Bonds6

About 1-O-ethyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate

1-O-ethyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate (PubChem CID 91731999) has the molecular formula C14H13F5O4 and a molecular weight of 340.24 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate
PubChem CID91731999
Molecular FormulaC14H13F5O4
Molecular Weight340.24 g/mol
Exact Mass340.07
IUPAC Name1-O-ethyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate
SMILESCCOC(=O)CCC(=O)OC(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H13F5O4/c1-3-22-7(20)4-5-8(21)23-6(2)9-10(15)12(17)14(19)13(18)11(9)16/h6H,3-5H2,1-2H3
InChIKeyOVUCRNDGRPPRSX-UHFFFAOYSA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-O-heptyl 10-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] decanedioate
CID 91729069
ethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)propanoate
CID 24974654
4-O-[1-(2,6-difluorophenyl)ethyl] 1-O-(2-methylpropyl) butanedioate
CID 91717275
4-O-(2,4-dimethylpentan-3-yl) 1-O-ethyl butanedioate
CID 91713409
ethyl 3,4-di(butanoyloxy)butanoate
CID 139957363
ethyl 5-amino-4-oxohexanoate
CID 76602913
ethyl (Z)-4-(diethoxymethyl)hex-4-enoate
CID 24977307
1,1-diethoxyethane;ethyl 4-oxopentanoate
CID 139559403
acetic acid;ethyl 4-oxopentanoate
CID 173361245
1-O-ethyl 4-O-(2-methylbutyl) butanedioate
CID 523525
ethyl 4-oxo-4-(3,4,5-trifluorophenyl)butanoate
CID 24727364
4-O-ethyl 1-O-methyl butanedioate
CID 522068

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate?
The IUPAC name of 1-O-ethyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate (CID 91731999) is 1-O-ethyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate is CCOC(=O)CCC(=O)OC(C)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-O-ethyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate?
The InChIKey is OVUCRNDGRPPRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F5O4/c1-3-22-7(20)4-5-8(21)23-6(2)9-10(15)12(17)14(19)13(18)11(9)16/h6H,3-5H2,1-2H3.
What are the key properties of 1-O-ethyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate?
1-O-ethyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate has a molecular weight of 340.24 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate is sourced from PubChem (CID 91731999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).