[5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]cyclohexane

C26H51FO2 — CID 174162332

IUPAC[5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]cyclohexane
SMILESCCCOCC(CCC(F)(CC(C)C)CC(C)C)(COCCC)C1CCCCC1
InChIInChI=1S/C26H51FO2/c1-7-16-28-20-25(21-29-17-8-2,24-12-10-9-11-13-24)14-15-26(27,18-22(3)4)19-23(5)6/h22-24H,7-21H2,1-6H3
InChIKeyPSQUULNOMABTDP-UHFFFAOYSA-N
MW414.69 g/mol
LogP7.99
Rot. Bonds16

About [5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]cyclohexane

[5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]cyclohexane (PubChem CID 174162332) has the molecular formula C26H51FO2 and a molecular weight of 414.69 g/mol. Its IUPAC name is [5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]cyclohexane.

Molecular Properties

Compound Name[5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]cyclohexane
PubChem CID174162332
Molecular FormulaC26H51FO2
Molecular Weight414.69 g/mol
Exact Mass414.39
IUPAC Name[5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]cyclohexane
SMILESCCCOCC(CCC(F)(CC(C)C)CC(C)C)(COCCC)C1CCCCC1
InChIInChI=1S/C26H51FO2/c1-7-16-28-20-25(21-29-17-8-2,24-12-10-9-11-13-24)14-15-26(27,18-22(3)4)19-23(5)6/h22-24H,7-21H2,1-6H3
InChIKeyPSQUULNOMABTDP-UHFFFAOYSA-N
XLogP7.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.69
LogP ≤ 57.99
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

2-[2-(17-Fluoroheptadecoxy)ethyl]-4-(3-heptadecoxypropyl)-1,1,4-trimethylcyclohexane
CID 126585944
1-[2-Tert-butyl-4,4-dimethyl-6-(14-methylhexadecoxy)hexoxy]-18-fluorooctadecane
CID 126585953
1-Fluoro-17-[5-(heptadecoxymethyl)-3,3,6,6-tetramethylheptoxy]heptadecane
CID 126585962
1-(3-Tert-butyl-5,5-dimethyl-8-pentadecoxyoctoxy)-15-fluoropentadecane
CID 126585970
1-(15-Fluorohexadecoxy)-6-[2-(16-fluorohexadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(14-methylhexadecoxy)ethyl]undecane
CID 126586518
1,1,1,2,2-Pentafluoro-16-[4,7,7-trimethyl-6-[2-(16,16,16-trifluorohexadecoxy)ethyl]octoxy]hexadecane
CID 126586524
1-Fluoro-15-[3,3,6,6-tetramethyl-5-(pentadecoxymethyl)heptoxy]pentadecane
CID 126586742
1-(17-Fluorooctadecoxy)-6-[2-(18-fluorooctadecoxy)ethyl]-4,4,7,7,10,10-hexamethyl-9-[2-(16-methyloctadecoxy)ethyl]undecane
CID 126586744
1,1,1,2,2-Pentafluoro-18-[4,4,7,7-tetramethyl-6-[2-(18,18,18-trifluorooctadecoxy)ethyl]octoxy]octadecane
CID 126586745
3-(1,1-Difluoro-2,2-dimethylpentyl)-4-(2,2-dimethylhexyl)-2,2,3-trifluorooxane
CID 155181977
1-(2,2-Dimethylpropoxy)-3-[2,2-dimethyl-3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
CID 169586686
[6,6,6-Trifluoro-1-methoxy-2-(methoxymethyl)-5-methylhexan-2-yl]cyclohexane
CID 170712694

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]cyclohexane?
The IUPAC name of [5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]cyclohexane (CID 174162332) is [5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]cyclohexane.
What is the SMILES notation for [5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]cyclohexane?
The canonical SMILES for [5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]cyclohexane is CCCOCC(CCC(F)(CC(C)C)CC(C)C)(COCCC)C1CCCCC1.
What is the InChIKey of [5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]cyclohexane?
The InChIKey is PSQUULNOMABTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51FO2/c1-7-16-28-20-25(21-29-17-8-2,24-12-10-9-11-13-24)14-15-26(27,18-22(3)4)19-23(5)6/h22-24H,7-21H2,1-6H3.
What are the key properties of [5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]cyclohexane?
[5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]cyclohexane has a molecular weight of 414.69 g/mol, XLogP of 7.99, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]cyclohexane is sourced from PubChem (CID 174162332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).