1-[2-(diethoxymethoxy)undecyl]-3,5-difluorobenzene

C22H36F2O3 — CID 151723088

IUPAC1-[2-(diethoxymethoxy)undecyl]-3,5-difluorobenzene
SMILESCCCCCCCCCC(Cc1cc(F)cc(F)c1)OC(OCC)OCC
InChIInChI=1S/C22H36F2O3/c1-4-7-8-9-10-11-12-13-21(27-22(25-5-2)26-6-3)16-18-14-19(23)17-20(24)15-18/h14-15,17,21-22H,4-13,16H2,1-3H3
InChIKeyRIZPMNVRFLDKDV-UHFFFAOYSA-N
MW386.52 g/mol
LogP6.39
Rot. Bonds16

About 1-[2-(diethoxymethoxy)undecyl]-3,5-difluorobenzene

1-[2-(diethoxymethoxy)undecyl]-3,5-difluorobenzene (PubChem CID 151723088) has the molecular formula C22H36F2O3 and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-[2-(diethoxymethoxy)undecyl]-3,5-difluorobenzene.

Molecular Properties

Compound Name1-[2-(diethoxymethoxy)undecyl]-3,5-difluorobenzene
PubChem CID151723088
Molecular FormulaC22H36F2O3
Molecular Weight386.52 g/mol
Exact Mass386.26
IUPAC Name1-[2-(diethoxymethoxy)undecyl]-3,5-difluorobenzene
SMILESCCCCCCCCCC(Cc1cc(F)cc(F)c1)OC(OCC)OCC
InChIInChI=1S/C22H36F2O3/c1-4-7-8-9-10-11-12-13-21(27-22(25-5-2)26-6-3)16-18-14-19(23)17-20(24)15-18/h14-15,17,21-22H,4-13,16H2,1-3H3
InChIKeyRIZPMNVRFLDKDV-UHFFFAOYSA-N
XLogP6.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[6-(diethoxymethoxy)pentadecyl]-3,5-difluorobenzene
CID 150484327
1-[2-[di(propan-2-yloxy)methoxy]undecyl]-3-fluorobenzene
CID 159016997
1-[7-(diethoxymethoxy)hexadecyl]-2,3,4,5,6-pentafluorobenzene
CID 152535198
1-[5-[di(propan-2-yloxy)methoxy]tetradecyl]-3-fluorobenzene
CID 151769004
9-ethoxyoctadecane
CID 87148376
(2,3,4,5,6-pentafluorophenyl) N-[2-(diethoxymethoxy)undecyl]carbamate
CID 157104676
1-[7-(2-ethoxypropan-2-yl)pentadecyl]-3,5-difluorobenzene
CID 150994568
icosyl (2S)-2-amino-3-(3,5-difluorophenyl)propanoate
CID 156866425
diethoxymethoxy-[(3,5-difluorophenyl)methyl]silane
CID 154058701
3-fluoro-5-[[(2S)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 168831287
3-fluoro-5-[[(2R)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 163259967
(3S)-1,1,3-triethoxynonane
CID 3084722

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethoxymethoxy)undecyl]-3,5-difluorobenzene?
The IUPAC name of 1-[2-(diethoxymethoxy)undecyl]-3,5-difluorobenzene (CID 151723088) is 1-[2-(diethoxymethoxy)undecyl]-3,5-difluorobenzene.
What is the SMILES notation for 1-[2-(diethoxymethoxy)undecyl]-3,5-difluorobenzene?
The canonical SMILES for 1-[2-(diethoxymethoxy)undecyl]-3,5-difluorobenzene is CCCCCCCCCC(Cc1cc(F)cc(F)c1)OC(OCC)OCC.
What is the InChIKey of 1-[2-(diethoxymethoxy)undecyl]-3,5-difluorobenzene?
The InChIKey is RIZPMNVRFLDKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F2O3/c1-4-7-8-9-10-11-12-13-21(27-22(25-5-2)26-6-3)16-18-14-19(23)17-20(24)15-18/h14-15,17,21-22H,4-13,16H2,1-3H3.
What are the key properties of 1-[2-(diethoxymethoxy)undecyl]-3,5-difluorobenzene?
1-[2-(diethoxymethoxy)undecyl]-3,5-difluorobenzene has a molecular weight of 386.52 g/mol, XLogP of 6.39, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethoxymethoxy)undecyl]-3,5-difluorobenzene is sourced from PubChem (CID 151723088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).