[4-methyl-1-(17,17,18,18,18-pentafluorooctadecoxy)pentan-2-yl]oxymethylbenzene

C31H51F5O2 — CID 126585963

IUPAC[4-methyl-1-(17,17,18,18,18-pentafluorooctadecoxy)pentan-2-yl]oxymethylbenzene
SMILESCC(C)CC(COCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C31H51F5O2/c1-27(2)24-29(38-25-28-20-16-15-17-21-28)26-37-23-19-14-12-10-8-6-4-3-5-7-9-11-13-18-22-30(32,33)31(34,35)36/h15-17,20-21,27,29H,3-14,18-19,22-26H2,1-2H3
InChIKeyUZFFGSIUMRJVKV-UHFFFAOYSA-N
MW550.74 g/mol
LogP10.68
Rot. Bonds24

About [4-methyl-1-(17,17,18,18,18-pentafluorooctadecoxy)pentan-2-yl]oxymethylbenzene

[4-methyl-1-(17,17,18,18,18-pentafluorooctadecoxy)pentan-2-yl]oxymethylbenzene (PubChem CID 126585963) has the molecular formula C31H51F5O2 and a molecular weight of 550.74 g/mol. Its IUPAC name is [4-methyl-1-(17,17,18,18,18-pentafluorooctadecoxy)pentan-2-yl]oxymethylbenzene.

Molecular Properties

Compound Name[4-methyl-1-(17,17,18,18,18-pentafluorooctadecoxy)pentan-2-yl]oxymethylbenzene
PubChem CID126585963
Molecular FormulaC31H51F5O2
Molecular Weight550.74 g/mol
Exact Mass550.38
IUPAC Name[4-methyl-1-(17,17,18,18,18-pentafluorooctadecoxy)pentan-2-yl]oxymethylbenzene
SMILESCC(C)CC(COCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C31H51F5O2/c1-27(2)24-29(38-25-28-20-16-15-17-21-28)26-37-23-19-14-12-10-8-6-4-3-5-7-9-11-13-18-22-30(32,33)31(34,35)36/h15-17,20-21,27,29H,3-14,18-19,22-26H2,1-2H3
InChIKeyUZFFGSIUMRJVKV-UHFFFAOYSA-N
XLogP10.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.74
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(15,15,16,16,16-pentafluorohexadecoxy)butan-2-yloxymethylbenzene
CID 153155004
(1-ethoxy-4-methylpentan-2-yl)oxymethylbenzene
CID 155015010
1-(7-methyloctyl)-3-[5-(4-methyl-2-phenylmethoxypentoxy)pentyl]benzene
CID 155015067
[1-(15-fluoropentadecoxy)-4,4-dimethylpentan-2-yl]oxymethylbenzene
CID 126586651
1-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene
CID 155015070
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene
CID 145255720
[(2R)-4-methyl-1-octadecan-2-yloxypentan-2-yl]oxymethylbenzene
CID 118885499
1-[5-(4,4-dimethyl-2-phenylmethoxypentoxy)pentyl]-3-(7-methyloctyl)benzene
CID 126578435
1-(7-methyloctyl)-3-[5-(2-phenylmethoxybutoxy)pentyl]benzene
CID 126562835
4-methyl-2-phenylmethoxypentan-1-ol
CID 53397722
1-butoxypropan-2-yloxymethylbenzene
CID 12963722

Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-(17,17,18,18,18-pentafluorooctadecoxy)pentan-2-yl]oxymethylbenzene?
The IUPAC name of [4-methyl-1-(17,17,18,18,18-pentafluorooctadecoxy)pentan-2-yl]oxymethylbenzene (CID 126585963) is [4-methyl-1-(17,17,18,18,18-pentafluorooctadecoxy)pentan-2-yl]oxymethylbenzene.
What is the SMILES notation for [4-methyl-1-(17,17,18,18,18-pentafluorooctadecoxy)pentan-2-yl]oxymethylbenzene?
The canonical SMILES for [4-methyl-1-(17,17,18,18,18-pentafluorooctadecoxy)pentan-2-yl]oxymethylbenzene is CC(C)CC(COCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)F)OCc1ccccc1.
What is the InChIKey of [4-methyl-1-(17,17,18,18,18-pentafluorooctadecoxy)pentan-2-yl]oxymethylbenzene?
The InChIKey is UZFFGSIUMRJVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51F5O2/c1-27(2)24-29(38-25-28-20-16-15-17-21-28)26-37-23-19-14-12-10-8-6-4-3-5-7-9-11-13-18-22-30(32,33)31(34,35)36/h15-17,20-21,27,29H,3-14,18-19,22-26H2,1-2H3.
What are the key properties of [4-methyl-1-(17,17,18,18,18-pentafluorooctadecoxy)pentan-2-yl]oxymethylbenzene?
[4-methyl-1-(17,17,18,18,18-pentafluorooctadecoxy)pentan-2-yl]oxymethylbenzene has a molecular weight of 550.74 g/mol, XLogP of 10.68, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-(17,17,18,18,18-pentafluorooctadecoxy)pentan-2-yl]oxymethylbenzene is sourced from PubChem (CID 126585963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).