16-methyl-1-(16-methyl-3-tetradecylsulfanylheptadecoxy)-3-tetradecylsulfanylheptadecane;propanoic acid

C67H136O3S2 — CID 170850199

IUPAC16-methyl-1-(16-methyl-3-tetradecylsulfanylheptadecoxy)-3-tetradecylsulfanylheptadecane;propanoic acid
SMILESCCC(=O)O.CCCCCCCCCCCCCCSC(CCCCCCCCCCCCC(C)C)CCOCCC(CCCCCCCCCCCCC(C)C)SCCCCCCCCCCCCCC
InChIInChI=1S/C64H130OS2.C3H6O2/c1-7-9-11-13-15-17-19-25-31-37-43-49-59-66-63(53-47-41-35-29-23-21-27-33-39-45-51-61(3)4)55-57-65-58-56-64(54-48-42-36-30-24-22-28-34-40-46-52-62(5)6)67-60-50-44-38-32-26-20-18-16-14-12-10-8-2;1-2-3(4)5/h61-64H,7-60H2,1-6H3;2H2,1H3,(H,4,5)
InChIKeyTYBXIBRWGDQXAN-UHFFFAOYSA-N
MW1053.96 g/mol
LogP24.54
Rot. Bonds61

About 16-methyl-1-(16-methyl-3-tetradecylsulfanylheptadecoxy)-3-tetradecylsulfanylheptadecane;propanoic acid

16-methyl-1-(16-methyl-3-tetradecylsulfanylheptadecoxy)-3-tetradecylsulfanylheptadecane;propanoic acid (PubChem CID 170850199) has the molecular formula C67H136O3S2 and a molecular weight of 1053.96 g/mol. Its IUPAC name is 16-methyl-1-(16-methyl-3-tetradecylsulfanylheptadecoxy)-3-tetradecylsulfanylheptadecane;propanoic acid.

Molecular Properties

Compound Name16-methyl-1-(16-methyl-3-tetradecylsulfanylheptadecoxy)-3-tetradecylsulfanylheptadecane;propanoic acid
PubChem CID170850199
Molecular FormulaC67H136O3S2
Molecular Weight1053.96 g/mol
Exact Mass1052.99
IUPAC Name16-methyl-1-(16-methyl-3-tetradecylsulfanylheptadecoxy)-3-tetradecylsulfanylheptadecane;propanoic acid
SMILESCCC(=O)O.CCCCCCCCCCCCCCSC(CCCCCCCCCCCCC(C)C)CCOCCC(CCCCCCCCCCCCC(C)C)SCCCCCCCCCCCCCC
InChIInChI=1S/C64H130OS2.C3H6O2/c1-7-9-11-13-15-17-19-25-31-37-43-49-59-66-63(53-47-41-35-29-23-21-27-33-39-45-51-61(3)4)55-57-65-58-56-64(54-48-42-36-30-24-22-28-34-40-46-52-62(5)6)67-60-50-44-38-32-26-20-18-16-14-12-10-8-2;1-2-3(4)5/h61-64H,7-60H2,1-6H3;2H2,1H3,(H,4,5)
InChIKeyTYBXIBRWGDQXAN-UHFFFAOYSA-N
XLogP24.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds61
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.96
LogP ≤ 524.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 85573958
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CID 117836
8,12-Dioxa-4,16-dithianonadecanedioic acid, 10-ethyl-10-((3-((3-(isotridecyloxy)-3-oxopropyl)thio)-1-oxopropoxy)methyl)-, 1,19-diisotridecyl ester
CID 111812
3-(3-Oxo-3-tridecoxypropyl)sulfanylpropanoic acid
CID 415121
3-(3-Dodecoxy-3-oxopropyl)sulfanylpropanoic acid
CID 22335783
3-(3-Octadecoxy-3-oxopropyl)sulfanylpropanoic acid
CID 22335784
3-(3-Oxo-3-tetradecoxypropyl)sulfanylpropanoic acid
CID 54057979
Octadecyl 2-methyl-3-(tridecylthio)propionate
CID 3015883
Tetradecyl 3-((2-((2-ethylhexyl)oxy)-2-oxoethyl)thio)propionate
CID 3022899
2-Ethylhexyl 3-(dodecylthio)propionate
CID 3022908
Dodecyl-ethyl-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanium
CID 6453539
11-Methyldodecyl 3-[3-[2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-[3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropoxymethyl]butoxy]propylsulfanyl]propanoate
CID 53470687

Frequently Asked Questions

What is the IUPAC name of 16-methyl-1-(16-methyl-3-tetradecylsulfanylheptadecoxy)-3-tetradecylsulfanylheptadecane;propanoic acid?
The IUPAC name of 16-methyl-1-(16-methyl-3-tetradecylsulfanylheptadecoxy)-3-tetradecylsulfanylheptadecane;propanoic acid (CID 170850199) is 16-methyl-1-(16-methyl-3-tetradecylsulfanylheptadecoxy)-3-tetradecylsulfanylheptadecane;propanoic acid.
What is the SMILES notation for 16-methyl-1-(16-methyl-3-tetradecylsulfanylheptadecoxy)-3-tetradecylsulfanylheptadecane;propanoic acid?
The canonical SMILES for 16-methyl-1-(16-methyl-3-tetradecylsulfanylheptadecoxy)-3-tetradecylsulfanylheptadecane;propanoic acid is CCC(=O)O.CCCCCCCCCCCCCCSC(CCCCCCCCCCCCC(C)C)CCOCCC(CCCCCCCCCCCCC(C)C)SCCCCCCCCCCCCCC.
What is the InChIKey of 16-methyl-1-(16-methyl-3-tetradecylsulfanylheptadecoxy)-3-tetradecylsulfanylheptadecane;propanoic acid?
The InChIKey is TYBXIBRWGDQXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H130OS2.C3H6O2/c1-7-9-11-13-15-17-19-25-31-37-43-49-59-66-63(53-47-41-35-29-23-21-27-33-39-45-51-61(3)4)55-57-65-58-56-64(54-48-42-36-30-24-22-28-34-40-46-52-62(5)6)67-60-50-44-38-32-26-20-18-16-14-12-10-8-2;1-2-3(4)5/h61-64H,7-60H2,1-6H3;2H2,1H3,(H,4,5).
What are the key properties of 16-methyl-1-(16-methyl-3-tetradecylsulfanylheptadecoxy)-3-tetradecylsulfanylheptadecane;propanoic acid?
16-methyl-1-(16-methyl-3-tetradecylsulfanylheptadecoxy)-3-tetradecylsulfanylheptadecane;propanoic acid has a molecular weight of 1053.96 g/mol, XLogP of 24.54, 61 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-1-(16-methyl-3-tetradecylsulfanylheptadecoxy)-3-tetradecylsulfanylheptadecane;propanoic acid is sourced from PubChem (CID 170850199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).