4-O-(2-fluoroethyl) 1-O-(6-nonoxy-6-oxohexyl) butanedioate

C21H37FO6 — CID 162775597

IUPAC4-O-(2-fluoroethyl) 1-O-(6-nonoxy-6-oxohexyl) butanedioate
SMILESCCCCCCCCCOC(=O)CCCCCOC(=O)CCC(=O)OCCF
InChIInChI=1S/C21H37FO6/c1-2-3-4-5-6-7-10-16-26-19(23)12-9-8-11-17-27-20(24)13-14-21(25)28-18-15-22/h2-18H2,1H3
InChIKeyIFOVYIDWBMFGJG-UHFFFAOYSA-N
MW404.52 g/mol
LogP4.68
Rot. Bonds19

About 4-O-(2-fluoroethyl) 1-O-(6-nonoxy-6-oxohexyl) butanedioate

4-O-(2-fluoroethyl) 1-O-(6-nonoxy-6-oxohexyl) butanedioate (PubChem CID 162775597) has the molecular formula C21H37FO6 and a molecular weight of 404.52 g/mol. Its IUPAC name is 4-O-(2-fluoroethyl) 1-O-(6-nonoxy-6-oxohexyl) butanedioate.

Molecular Properties

Compound Name4-O-(2-fluoroethyl) 1-O-(6-nonoxy-6-oxohexyl) butanedioate
PubChem CID162775597
Molecular FormulaC21H37FO6
Molecular Weight404.52 g/mol
Exact Mass404.26
IUPAC Name4-O-(2-fluoroethyl) 1-O-(6-nonoxy-6-oxohexyl) butanedioate
SMILESCCCCCCCCCOC(=O)CCCCCOC(=O)CCC(=O)OCCF
InChIInChI=1S/C21H37FO6/c1-2-3-4-5-6-7-10-16-26-19(23)12-9-8-11-17-27-20(24)13-14-21(25)28-18-15-22/h2-18H2,1H3
InChIKeyIFOVYIDWBMFGJG-UHFFFAOYSA-N
XLogP4.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-fluoroethyl) 1-O-(6-nonoxy-6-oxohexyl) butanedioate?
The IUPAC name of 4-O-(2-fluoroethyl) 1-O-(6-nonoxy-6-oxohexyl) butanedioate (CID 162775597) is 4-O-(2-fluoroethyl) 1-O-(6-nonoxy-6-oxohexyl) butanedioate.
What is the SMILES notation for 4-O-(2-fluoroethyl) 1-O-(6-nonoxy-6-oxohexyl) butanedioate?
The canonical SMILES for 4-O-(2-fluoroethyl) 1-O-(6-nonoxy-6-oxohexyl) butanedioate is CCCCCCCCCOC(=O)CCCCCOC(=O)CCC(=O)OCCF.
What is the InChIKey of 4-O-(2-fluoroethyl) 1-O-(6-nonoxy-6-oxohexyl) butanedioate?
The InChIKey is IFOVYIDWBMFGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37FO6/c1-2-3-4-5-6-7-10-16-26-19(23)12-9-8-11-17-27-20(24)13-14-21(25)28-18-15-22/h2-18H2,1H3.
What are the key properties of 4-O-(2-fluoroethyl) 1-O-(6-nonoxy-6-oxohexyl) butanedioate?
4-O-(2-fluoroethyl) 1-O-(6-nonoxy-6-oxohexyl) butanedioate has a molecular weight of 404.52 g/mol, XLogP of 4.68, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-fluoroethyl) 1-O-(6-nonoxy-6-oxohexyl) butanedioate is sourced from PubChem (CID 162775597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).