5-O-[1-(2-fluorophenyl)ethyl] 1-O-hexyl pentanedioate

C19H27FO4 — CID 91711808

IUPAC5-O-[1-(2-fluorophenyl)ethyl] 1-O-hexyl pentanedioate
SMILESCCCCCCOC(=O)CCCC(=O)OC(C)c1ccccc1F
InChIInChI=1S/C19H27FO4/c1-3-4-5-8-14-23-18(21)12-9-13-19(22)24-15(2)16-10-6-7-11-17(16)20/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3
InChIKeyYHXCLGFDQXMCRK-UHFFFAOYSA-N
MW338.42 g/mol
LogP4.72
Rot. Bonds11

About 5-O-[1-(2-fluorophenyl)ethyl] 1-O-hexyl pentanedioate

5-O-[1-(2-fluorophenyl)ethyl] 1-O-hexyl pentanedioate (PubChem CID 91711808) has the molecular formula C19H27FO4 and a molecular weight of 338.42 g/mol. Its IUPAC name is 5-O-[1-(2-fluorophenyl)ethyl] 1-O-hexyl pentanedioate.

Molecular Properties

Compound Name5-O-[1-(2-fluorophenyl)ethyl] 1-O-hexyl pentanedioate
PubChem CID91711808
Molecular FormulaC19H27FO4
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name5-O-[1-(2-fluorophenyl)ethyl] 1-O-hexyl pentanedioate
SMILESCCCCCCOC(=O)CCCC(=O)OC(C)c1ccccc1F
InChIInChI=1S/C19H27FO4/c1-3-4-5-8-14-23-18(21)12-9-13-19(22)24-15(2)16-10-6-7-11-17(16)20/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3
InChIKeyYHXCLGFDQXMCRK-UHFFFAOYSA-N
XLogP4.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-[1-(2-fluorophenyl)ethyl] 1-O-hexyl pentanedioate?
The IUPAC name of 5-O-[1-(2-fluorophenyl)ethyl] 1-O-hexyl pentanedioate (CID 91711808) is 5-O-[1-(2-fluorophenyl)ethyl] 1-O-hexyl pentanedioate.
What is the SMILES notation for 5-O-[1-(2-fluorophenyl)ethyl] 1-O-hexyl pentanedioate?
The canonical SMILES for 5-O-[1-(2-fluorophenyl)ethyl] 1-O-hexyl pentanedioate is CCCCCCOC(=O)CCCC(=O)OC(C)c1ccccc1F.
What is the InChIKey of 5-O-[1-(2-fluorophenyl)ethyl] 1-O-hexyl pentanedioate?
The InChIKey is YHXCLGFDQXMCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FO4/c1-3-4-5-8-14-23-18(21)12-9-13-19(22)24-15(2)16-10-6-7-11-17(16)20/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3.
What are the key properties of 5-O-[1-(2-fluorophenyl)ethyl] 1-O-hexyl pentanedioate?
5-O-[1-(2-fluorophenyl)ethyl] 1-O-hexyl pentanedioate has a molecular weight of 338.42 g/mol, XLogP of 4.72, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[1-(2-fluorophenyl)ethyl] 1-O-hexyl pentanedioate is sourced from PubChem (CID 91711808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).