2,4-bis(dodecylsulfanyl)butanoic acid;butanoic acid

C32H64O4S2 — CID 88836050

IUPAC2,4-bis(dodecylsulfanyl)butanoic acid;butanoic acid
SMILESCCCC(=O)O.CCCCCCCCCCCCSCCC(SCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C28H56O2S2.C4H8O2/c1-3-5-7-9-11-13-15-17-19-21-24-31-26-23-27(28(29)30)32-25-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4(5)6/h27H,3-26H2,1-2H3,(H,29,30);2-3H2,1H3,(H,5,6)
InChIKeyWNMAPQICKLCBFF-UHFFFAOYSA-N
MW576.99 g/mol
LogP11.01
Rot. Bonds29

About 2,4-bis(dodecylsulfanyl)butanoic acid;butanoic acid

2,4-bis(dodecylsulfanyl)butanoic acid;butanoic acid (PubChem CID 88836050) has the molecular formula C32H64O4S2 and a molecular weight of 576.99 g/mol. Its IUPAC name is 2,4-bis(dodecylsulfanyl)butanoic acid;butanoic acid.

Molecular Properties

Compound Name2,4-bis(dodecylsulfanyl)butanoic acid;butanoic acid
PubChem CID88836050
Molecular FormulaC32H64O4S2
Molecular Weight576.99 g/mol
Exact Mass576.42
IUPAC Name2,4-bis(dodecylsulfanyl)butanoic acid;butanoic acid
SMILESCCCC(=O)O.CCCCCCCCCCCCSCCC(SCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C28H56O2S2.C4H8O2/c1-3-5-7-9-11-13-15-17-19-21-24-31-26-23-27(28(29)30)32-25-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4(5)6/h27H,3-26H2,1-2H3,(H,29,30);2-3H2,1H3,(H,5,6)
InChIKeyWNMAPQICKLCBFF-UHFFFAOYSA-N
XLogP11.01
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.99
LogP ≤ 511.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-bis(tetradecylsulfanyl)butanoic acid;butanoic acid
CID 88835725
2-dodecylsulfanylhexanoic acid
CID 89266983
2-hexadecylsulfanylhexanoic acid
CID 58722589
(2S)-2-decylsulfanylbutanedioic acid
CID 124527850
3-(2-carboxyethylsulfanyl)-2-octadecylsulfanylpropanoic acid
CID 150953716
2,3-bis(dodecylsulfanyl)propanoic acid;propanoic acid
CID 87060405
6-octadecylsulfanylhexanoic acid
CID 21260175
2-undecylsulfanylbutanoic acid
CID 175534549
CID 131881076
CID 131881076
2-(7,7-difluoroheptylsulfanyl)pentanoic acid
CID 87341983
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-dodecylsulfanylpropanoic acid)
CID 158698532

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(dodecylsulfanyl)butanoic acid;butanoic acid?
The IUPAC name of 2,4-bis(dodecylsulfanyl)butanoic acid;butanoic acid (CID 88836050) is 2,4-bis(dodecylsulfanyl)butanoic acid;butanoic acid.
What is the SMILES notation for 2,4-bis(dodecylsulfanyl)butanoic acid;butanoic acid?
The canonical SMILES for 2,4-bis(dodecylsulfanyl)butanoic acid;butanoic acid is CCCC(=O)O.CCCCCCCCCCCCSCCC(SCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2,4-bis(dodecylsulfanyl)butanoic acid;butanoic acid?
The InChIKey is WNMAPQICKLCBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O2S2.C4H8O2/c1-3-5-7-9-11-13-15-17-19-21-24-31-26-23-27(28(29)30)32-25-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4(5)6/h27H,3-26H2,1-2H3,(H,29,30);2-3H2,1H3,(H,5,6).
What are the key properties of 2,4-bis(dodecylsulfanyl)butanoic acid;butanoic acid?
2,4-bis(dodecylsulfanyl)butanoic acid;butanoic acid has a molecular weight of 576.99 g/mol, XLogP of 11.01, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(dodecylsulfanyl)butanoic acid;butanoic acid is sourced from PubChem (CID 88836050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).