1-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene

C28H49FO2 — CID 155015070

IUPAC1-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene
SMILESCCCC(COCCCCCCCCCCCCCCC(C)F)OCc1ccccc1
InChIInChI=1S/C28H49FO2/c1-3-19-28(31-24-27-21-16-14-17-22-27)25-30-23-18-13-11-9-7-5-4-6-8-10-12-15-20-26(2)29/h14,16-17,21-22,26,28H,3-13,15,18-20,23-25H2,1-2H3
InChIKeyLOKHSQGDUCFJBL-UHFFFAOYSA-N
MW436.70 g/mol
LogP8.82
Rot. Bonds22

About 1-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene

1-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene (PubChem CID 155015070) has the molecular formula C28H49FO2 and a molecular weight of 436.70 g/mol. Its IUPAC name is 1-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene.

Molecular Properties

Compound Name1-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene
PubChem CID155015070
Molecular FormulaC28H49FO2
Molecular Weight436.70 g/mol
Exact Mass436.37
IUPAC Name1-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene
SMILESCCCC(COCCCCCCCCCCCCCCC(C)F)OCc1ccccc1
InChIInChI=1S/C28H49FO2/c1-3-19-28(31-24-27-21-16-14-17-22-27)25-30-23-18-13-11-9-7-5-4-6-8-10-12-15-20-26(2)29/h14,16-17,21-22,26,28H,3-13,15,18-20,23-25H2,1-2H3
InChIKeyLOKHSQGDUCFJBL-UHFFFAOYSA-N
XLogP8.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.70
LogP ≤ 58.82
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-(15-ethylsulfinylpentadecoxy)pentan-2-yloxymethylbenzene
CID 126561997
3-(2-phenylmethoxyoctadecoxy)propan-1-ol
CID 70438045
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
1-(14-cyclohexa-1,5-dien-1-yltetradecoxy)pentan-2-yloxymethylbenzene;ethane
CID 145255669
1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene
CID 145255720
1-(7-methyloctyl)-3-[5-(2-phenylmethoxybutoxy)pentyl]benzene
CID 126562835
1-butoxypropan-2-yloxymethylbenzene
CID 12963722
[4,4-dimethyl-1-[(E)-7-methylhexadec-8-enoxy]pentan-2-yl]oxymethylbenzene
CID 126578467
[1-(15-fluoropentadecoxy)-4,4-dimethylpentan-2-yl]oxymethylbenzene
CID 126586651
1-(15,15,16,16,16-pentafluorohexadecoxy)butan-2-yloxymethylbenzene
CID 153155004
1-(7-methyloctyl)-3-[5-(4-methyl-2-phenylmethoxypentoxy)pentyl]benzene
CID 155015067
hexan-3-yloxymethylbenzene
CID 20782034

Frequently Asked Questions

What is the IUPAC name of 1-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene?
The IUPAC name of 1-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene (CID 155015070) is 1-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene.
What is the SMILES notation for 1-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene?
The canonical SMILES for 1-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene is CCCC(COCCCCCCCCCCCCCCC(C)F)OCc1ccccc1.
What is the InChIKey of 1-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene?
The InChIKey is LOKHSQGDUCFJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49FO2/c1-3-19-28(31-24-27-21-16-14-17-22-27)25-30-23-18-13-11-9-7-5-4-6-8-10-12-15-20-26(2)29/h14,16-17,21-22,26,28H,3-13,15,18-20,23-25H2,1-2H3.
What are the key properties of 1-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene?
1-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene has a molecular weight of 436.70 g/mol, XLogP of 8.82, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene is sourced from PubChem (CID 155015070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).