14-(2-propan-2-yloxyethylsulfanyl)tetradec-1-ynylcyclobutane

C23H42OS — CID 170689213

IUPAC14-(2-propan-2-yloxyethylsulfanyl)tetradec-1-ynylcyclobutane
SMILESCC(C)OCCSCCCCCCCCCCCCC#CC1CCC1
InChIInChI=1S/C23H42OS/c1-22(2)24-19-21-25-20-14-12-10-8-6-4-3-5-7-9-11-13-16-23-17-15-18-23/h22-23H,3-12,14-15,17-21H2,1-2H3
InChIKeyXLOQFPJABXTOQL-UHFFFAOYSA-N
MW366.66 g/mol
LogP7.24
Rot. Bonds16

About 14-(2-propan-2-yloxyethylsulfanyl)tetradec-1-ynylcyclobutane

14-(2-propan-2-yloxyethylsulfanyl)tetradec-1-ynylcyclobutane (PubChem CID 170689213) has the molecular formula C23H42OS and a molecular weight of 366.66 g/mol. Its IUPAC name is 14-(2-propan-2-yloxyethylsulfanyl)tetradec-1-ynylcyclobutane.

Molecular Properties

Compound Name14-(2-propan-2-yloxyethylsulfanyl)tetradec-1-ynylcyclobutane
PubChem CID170689213
Molecular FormulaC23H42OS
Molecular Weight366.66 g/mol
Exact Mass366.30
IUPAC Name14-(2-propan-2-yloxyethylsulfanyl)tetradec-1-ynylcyclobutane
SMILESCC(C)OCCSCCCCCCCCCCCCC#CC1CCC1
InChIInChI=1S/C23H42OS/c1-22(2)24-19-21-25-20-14-12-10-8-6-4-3-5-7-9-11-13-16-23-17-15-18-23/h22-23H,3-12,14-15,17-21H2,1-2H3
InChIKeyXLOQFPJABXTOQL-UHFFFAOYSA-N
XLogP7.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.66
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1-[13-(3-propan-2-yloxypropylsulfanyl)tridec-1-ynyl]siletane
CID 170689215
2-(15-cyclopropylpentadec-14-ynylsulfanyl)ethanol
CID 170688915
cyclohexyl-dimethyl-[12-(2-propan-2-yloxyethylsulfanyl)dodecyl]silane
CID 170688763
1-[12-(2-propan-2-yloxyethylsulfanyl)dodec-1-ynyl]-4-(trifluoromethyl)benzene
CID 170689262
12-(3-propan-2-yloxypropylsulfanyl)dodecylcyclohexane
CID 170688887
2-[2-[2-(2-propan-2-yloxyethylsulfanyl)ethylsulfanyl]ethoxy]propane
CID 155415621
dimethyl-(2-methylpropyl)-[12-(3-propan-2-yloxypropylsulfanyl)dodec-1-ynyl]silane
CID 170688984
1,1,1-trifluoro-17-(2-propan-2-yloxyethylsulfanyl)heptadecane
CID 170688924
2-(14-cyclopentyltetradec-13-ynoxy)ethanol
CID 162744238
1-tert-butyl-4-[10-(3-propan-2-yloxypropylsulfanyl)dec-1-ynyl]benzene
CID 170689118
trimethyl-[4-[10-(3-propan-2-yloxypropylsulfanyl)dec-1-ynyl]phenyl]silane
CID 170689051
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[2-(15-cyclopropylpentadec-14-ynylsulfanyl)ethoxy]phosphinic acid
CID 156642436

Frequently Asked Questions

What is the IUPAC name of 14-(2-propan-2-yloxyethylsulfanyl)tetradec-1-ynylcyclobutane?
The IUPAC name of 14-(2-propan-2-yloxyethylsulfanyl)tetradec-1-ynylcyclobutane (CID 170689213) is 14-(2-propan-2-yloxyethylsulfanyl)tetradec-1-ynylcyclobutane.
What is the SMILES notation for 14-(2-propan-2-yloxyethylsulfanyl)tetradec-1-ynylcyclobutane?
The canonical SMILES for 14-(2-propan-2-yloxyethylsulfanyl)tetradec-1-ynylcyclobutane is CC(C)OCCSCCCCCCCCCCCCC#CC1CCC1.
What is the InChIKey of 14-(2-propan-2-yloxyethylsulfanyl)tetradec-1-ynylcyclobutane?
The InChIKey is XLOQFPJABXTOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42OS/c1-22(2)24-19-21-25-20-14-12-10-8-6-4-3-5-7-9-11-13-16-23-17-15-18-23/h22-23H,3-12,14-15,17-21H2,1-2H3.
What are the key properties of 14-(2-propan-2-yloxyethylsulfanyl)tetradec-1-ynylcyclobutane?
14-(2-propan-2-yloxyethylsulfanyl)tetradec-1-ynylcyclobutane has a molecular weight of 366.66 g/mol, XLogP of 7.24, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-propan-2-yloxyethylsulfanyl)tetradec-1-ynylcyclobutane is sourced from PubChem (CID 170689213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).