3-ethoxy-3-(8-fluorooctoxymethyl)hexadecane

C27H55FO2 — CID 139725339

IUPAC3-ethoxy-3-(8-fluorooctoxymethyl)hexadecane
SMILESCCCCCCCCCCCCCC(CC)(COCCCCCCCCF)OCC
InChIInChI=1S/C27H55FO2/c1-4-7-8-9-10-11-12-13-14-17-20-23-27(5-2,30-6-3)26-29-25-22-19-16-15-18-21-24-28/h4-26H2,1-3H3
InChIKeyPRCBGTVGYRWZLI-UHFFFAOYSA-N
MW430.73 g/mol
LogP9.20
Rot. Bonds25

About 3-ethoxy-3-(8-fluorooctoxymethyl)hexadecane

3-ethoxy-3-(8-fluorooctoxymethyl)hexadecane (PubChem CID 139725339) has the molecular formula C27H55FO2 and a molecular weight of 430.73 g/mol. Its IUPAC name is 3-ethoxy-3-(8-fluorooctoxymethyl)hexadecane.

Molecular Properties

Compound Name3-ethoxy-3-(8-fluorooctoxymethyl)hexadecane
PubChem CID139725339
Molecular FormulaC27H55FO2
Molecular Weight430.73 g/mol
Exact Mass430.42
IUPAC Name3-ethoxy-3-(8-fluorooctoxymethyl)hexadecane
SMILESCCCCCCCCCCCCCC(CC)(COCCCCCCCCF)OCC
InChIInChI=1S/C27H55FO2/c1-4-7-8-9-10-11-12-13-14-17-20-23-27(5-2,30-6-3)26-29-25-22-19-16-15-18-21-24-28/h4-26H2,1-3H3
InChIKeyPRCBGTVGYRWZLI-UHFFFAOYSA-N
XLogP9.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.73
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-[DI-2,6,10,14-Tetramethyl-hexadecan-16-oxy]-propane
CID 448112
Dihexylather
CID 87495150
9-(3-Fluorobutoxy)-1-(4-fluorobutoxy)-3-methylnonane
CID 54287764
7-methyl-7-[(2S)-1,1,1-trifluoropropan-2-yl]oxytetradecane
CID 126580710
7-Methyl-7-(2,2,2-trifluoroethoxy)tridecane
CID 126580711
7-Methyl-7-(1,1,1-trifluoropropan-2-yloxy)tetradecane
CID 126580820
18-(2-Butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane
CID 126585868
16-(2-Butoxybutoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)hexadecane
CID 126586668
7-Methyl-7-(2,2,2-trifluoroethoxy)tetradecane
CID 126672046
7-(3-Fluoropropoxy)-7-methyltetradecane
CID 129276986
18-(2-Butoxypentoxy)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)octadecane
CID 130400528
2-(8,9-Difluoro-3-methylnonoxy)-2,9-dimethyldecane
CID 138478654

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-(8-fluorooctoxymethyl)hexadecane?
The IUPAC name of 3-ethoxy-3-(8-fluorooctoxymethyl)hexadecane (CID 139725339) is 3-ethoxy-3-(8-fluorooctoxymethyl)hexadecane.
What is the SMILES notation for 3-ethoxy-3-(8-fluorooctoxymethyl)hexadecane?
The canonical SMILES for 3-ethoxy-3-(8-fluorooctoxymethyl)hexadecane is CCCCCCCCCCCCCC(CC)(COCCCCCCCCF)OCC.
What is the InChIKey of 3-ethoxy-3-(8-fluorooctoxymethyl)hexadecane?
The InChIKey is PRCBGTVGYRWZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55FO2/c1-4-7-8-9-10-11-12-13-14-17-20-23-27(5-2,30-6-3)26-29-25-22-19-16-15-18-21-24-28/h4-26H2,1-3H3.
What are the key properties of 3-ethoxy-3-(8-fluorooctoxymethyl)hexadecane?
3-ethoxy-3-(8-fluorooctoxymethyl)hexadecane has a molecular weight of 430.73 g/mol, XLogP of 9.20, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-(8-fluorooctoxymethyl)hexadecane is sourced from PubChem (CID 139725339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).