[1-(15-fluoropentadecoxy)-4,4-dimethylpentan-2-yl]oxymethylbenzene

C29H51FO2 — CID 126586651

IUPAC[1-(15-fluoropentadecoxy)-4,4-dimethylpentan-2-yl]oxymethylbenzene
SMILESCC(C)(C)CC(COCCCCCCCCCCCCCCCF)OCc1ccccc1
InChIInChI=1S/C29H51FO2/c1-29(2,3)24-28(32-25-27-20-16-15-17-21-27)26-31-23-19-14-12-10-8-6-4-5-7-9-11-13-18-22-30/h15-17,20-21,28H,4-14,18-19,22-26H2,1-3H3
InChIKeyZIRDDEIDURXZSD-UHFFFAOYSA-N
MW450.72 g/mol
LogP9.07
Rot. Bonds21

About [1-(15-fluoropentadecoxy)-4,4-dimethylpentan-2-yl]oxymethylbenzene

[1-(15-fluoropentadecoxy)-4,4-dimethylpentan-2-yl]oxymethylbenzene (PubChem CID 126586651) has the molecular formula C29H51FO2 and a molecular weight of 450.72 g/mol. Its IUPAC name is [1-(15-fluoropentadecoxy)-4,4-dimethylpentan-2-yl]oxymethylbenzene.

Molecular Properties

Compound Name[1-(15-fluoropentadecoxy)-4,4-dimethylpentan-2-yl]oxymethylbenzene
PubChem CID126586651
Molecular FormulaC29H51FO2
Molecular Weight450.72 g/mol
Exact Mass450.39
IUPAC Name[1-(15-fluoropentadecoxy)-4,4-dimethylpentan-2-yl]oxymethylbenzene
SMILESCC(C)(C)CC(COCCCCCCCCCCCCCCCF)OCc1ccccc1
InChIInChI=1S/C29H51FO2/c1-29(2,3)24-28(32-25-27-20-16-15-17-21-27)26-31-23-19-14-12-10-8-6-4-5-7-9-11-13-18-22-30/h15-17,20-21,28H,4-14,18-19,22-26H2,1-3H3
InChIKeyZIRDDEIDURXZSD-UHFFFAOYSA-N
XLogP9.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.72
LogP ≤ 59.07
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-[5-(4,4-dimethyl-2-phenylmethoxypentoxy)pentyl]-3-(7-methyloctyl)benzene
CID 126578435
[4,4-dimethyl-1-[(E)-7-methylhexadec-8-enoxy]pentan-2-yl]oxymethylbenzene
CID 126578467
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene
CID 145255720
1-(15,15,16,16,16-pentafluorohexadecoxy)butan-2-yloxymethylbenzene
CID 153155004
1-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene
CID 155015070
[4-methyl-1-(17,17,18,18,18-pentafluorooctadecoxy)pentan-2-yl]oxymethylbenzene
CID 126585963
3-(2-phenylmethoxyoctadecoxy)propan-1-ol
CID 70438045
1-butoxypropan-2-yloxymethylbenzene
CID 12963722
2-[(2R)-3-hexadecoxy-2-phenylmethoxypropoxy]oxane
CID 10323317
1-(15-ethylsulfinylpentadecoxy)pentan-2-yloxymethylbenzene
CID 126561997
1-[4-(3-hexadecoxy-2-phenylmethoxypropoxy)butyl]azepane
CID 70484915

Frequently Asked Questions

What is the IUPAC name of [1-(15-fluoropentadecoxy)-4,4-dimethylpentan-2-yl]oxymethylbenzene?
The IUPAC name of [1-(15-fluoropentadecoxy)-4,4-dimethylpentan-2-yl]oxymethylbenzene (CID 126586651) is [1-(15-fluoropentadecoxy)-4,4-dimethylpentan-2-yl]oxymethylbenzene.
What is the SMILES notation for [1-(15-fluoropentadecoxy)-4,4-dimethylpentan-2-yl]oxymethylbenzene?
The canonical SMILES for [1-(15-fluoropentadecoxy)-4,4-dimethylpentan-2-yl]oxymethylbenzene is CC(C)(C)CC(COCCCCCCCCCCCCCCCF)OCc1ccccc1.
What is the InChIKey of [1-(15-fluoropentadecoxy)-4,4-dimethylpentan-2-yl]oxymethylbenzene?
The InChIKey is ZIRDDEIDURXZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51FO2/c1-29(2,3)24-28(32-25-27-20-16-15-17-21-27)26-31-23-19-14-12-10-8-6-4-5-7-9-11-13-18-22-30/h15-17,20-21,28H,4-14,18-19,22-26H2,1-3H3.
What are the key properties of [1-(15-fluoropentadecoxy)-4,4-dimethylpentan-2-yl]oxymethylbenzene?
[1-(15-fluoropentadecoxy)-4,4-dimethylpentan-2-yl]oxymethylbenzene has a molecular weight of 450.72 g/mol, XLogP of 9.07, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(15-fluoropentadecoxy)-4,4-dimethylpentan-2-yl]oxymethylbenzene is sourced from PubChem (CID 126586651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).