2-[2-(17-fluoroheptadecoxy)ethyl]-4-(3-heptadecoxypropyl)-1,1,4-trimethylcyclohexane

C48H95FO2 — CID 126585944

IUPAC2-[2-(17-fluoroheptadecoxy)ethyl]-4-(3-heptadecoxypropyl)-1,1,4-trimethylcyclohexane
SMILESCCCCCCCCCCCCCCCCCOCCCC1(C)CCC(C)(C)C(CCOCCCCCCCCCCCCCCCCCF)C1
InChIInChI=1S/C48H95FO2/c1-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-41-50-43-35-37-48(4)39-38-47(2,3)46(45-48)36-44-51-42-34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-40-49/h46H,5-45H2,1-4H3
InChIKeyNVDZGUSMTOFHDN-UHFFFAOYSA-N
MW723.28 g/mol
LogP16.71
Rot. Bonds40

About 2-[2-(17-fluoroheptadecoxy)ethyl]-4-(3-heptadecoxypropyl)-1,1,4-trimethylcyclohexane

2-[2-(17-fluoroheptadecoxy)ethyl]-4-(3-heptadecoxypropyl)-1,1,4-trimethylcyclohexane (PubChem CID 126585944) has the molecular formula C48H95FO2 and a molecular weight of 723.28 g/mol. Its IUPAC name is 2-[2-(17-fluoroheptadecoxy)ethyl]-4-(3-heptadecoxypropyl)-1,1,4-trimethylcyclohexane.

Molecular Properties

Compound Name2-[2-(17-fluoroheptadecoxy)ethyl]-4-(3-heptadecoxypropyl)-1,1,4-trimethylcyclohexane
PubChem CID126585944
Molecular FormulaC48H95FO2
Molecular Weight723.28 g/mol
Exact Mass722.73
IUPAC Name2-[2-(17-fluoroheptadecoxy)ethyl]-4-(3-heptadecoxypropyl)-1,1,4-trimethylcyclohexane
SMILESCCCCCCCCCCCCCCCCCOCCCC1(C)CCC(C)(C)C(CCOCCCCCCCCCCCCCCCCCF)C1
InChIInChI=1S/C48H95FO2/c1-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-41-50-43-35-37-48(4)39-38-47(2,3)46(45-48)36-44-51-42-34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-40-49/h46H,5-45H2,1-4H3
InChIKeyNVDZGUSMTOFHDN-UHFFFAOYSA-N
XLogP16.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.28
LogP ≤ 516.71
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

trans-(1S,3S)-1-[2-(2-ethoxyethyl)cyclopropyl]-2-ethyl-3-fluoro-4-methylcyclohexane
CID 71164680
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-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-[[(2S,5S)-2,5-dimethyl-5-(trifluoromethyl)cyclohexyl]methoxymethyl]-1,4-dimethyl-4-(trifluoromethyl)cyclohexane
CID 132136585
[5-Fluoro-1-methoxy-2-(methoxymethyl)-8-methyl-5-(3-methylbutyl)nonan-2-yl]cyclohexane
CID 174162021
1-[5-Fluoro-7-methyl-5-(2-methylpropyl)-1-propoxy-2-(propoxymethyl)octan-2-yl]-3-methylcyclohexane
CID 174162145
1-[1-Ethoxy-2-(ethoxymethyl)-5,5-difluoro-7-methyloctan-2-yl]-4-methylcyclohexane
CID 174162169
2-[1-Ethoxy-2-(ethoxymethyl)-5-fluoro-8-methyl-5-(3-methylbutyl)nonan-2-yl]-4-methyl-1-propan-2-ylcyclohexane
CID 174162171

Frequently Asked Questions

What is the IUPAC name of 2-[2-(17-fluoroheptadecoxy)ethyl]-4-(3-heptadecoxypropyl)-1,1,4-trimethylcyclohexane?
The IUPAC name of 2-[2-(17-fluoroheptadecoxy)ethyl]-4-(3-heptadecoxypropyl)-1,1,4-trimethylcyclohexane (CID 126585944) is 2-[2-(17-fluoroheptadecoxy)ethyl]-4-(3-heptadecoxypropyl)-1,1,4-trimethylcyclohexane.
What is the SMILES notation for 2-[2-(17-fluoroheptadecoxy)ethyl]-4-(3-heptadecoxypropyl)-1,1,4-trimethylcyclohexane?
The canonical SMILES for 2-[2-(17-fluoroheptadecoxy)ethyl]-4-(3-heptadecoxypropyl)-1,1,4-trimethylcyclohexane is CCCCCCCCCCCCCCCCCOCCCC1(C)CCC(C)(C)C(CCOCCCCCCCCCCCCCCCCCF)C1.
What is the InChIKey of 2-[2-(17-fluoroheptadecoxy)ethyl]-4-(3-heptadecoxypropyl)-1,1,4-trimethylcyclohexane?
The InChIKey is NVDZGUSMTOFHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H95FO2/c1-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-41-50-43-35-37-48(4)39-38-47(2,3)46(45-48)36-44-51-42-34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-40-49/h46H,5-45H2,1-4H3.
What are the key properties of 2-[2-(17-fluoroheptadecoxy)ethyl]-4-(3-heptadecoxypropyl)-1,1,4-trimethylcyclohexane?
2-[2-(17-fluoroheptadecoxy)ethyl]-4-(3-heptadecoxypropyl)-1,1,4-trimethylcyclohexane has a molecular weight of 723.28 g/mol, XLogP of 16.71, 40 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(17-fluoroheptadecoxy)ethyl]-4-(3-heptadecoxypropyl)-1,1,4-trimethylcyclohexane is sourced from PubChem (CID 126585944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).