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

C36H72O4S2 — CID 88835725

IUPAC2,4-bis(tetradecylsulfanyl)butanoic acid;butanoic acid
SMILESCCCC(=O)O.CCCCCCCCCCCCCCSCCC(SCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C32H64O2S2.C4H8O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-35-30-27-31(32(33)34)36-29-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4(5)6/h31H,3-30H2,1-2H3,(H,33,34);2-3H2,1H3,(H,5,6)
InChIKeyZFORVXNMLCKDCV-UHFFFAOYSA-N
MW633.10 g/mol
LogP12.57
Rot. Bonds33

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

2,4-bis(tetradecylsulfanyl)butanoic acid;butanoic acid (PubChem CID 88835725) has the molecular formula C36H72O4S2 and a molecular weight of 633.10 g/mol. Its IUPAC name is 2,4-bis(tetradecylsulfanyl)butanoic acid;butanoic acid.

Molecular Properties

Compound Name2,4-bis(tetradecylsulfanyl)butanoic acid;butanoic acid
PubChem CID88835725
Molecular FormulaC36H72O4S2
Molecular Weight633.10 g/mol
Exact Mass632.49
IUPAC Name2,4-bis(tetradecylsulfanyl)butanoic acid;butanoic acid
SMILESCCCC(=O)O.CCCCCCCCCCCCCCSCCC(SCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C32H64O2S2.C4H8O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-35-30-27-31(32(33)34)36-29-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4(5)6/h31H,3-30H2,1-2H3,(H,33,34);2-3H2,1H3,(H,5,6)
InChIKeyZFORVXNMLCKDCV-UHFFFAOYSA-N
XLogP12.57
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.10
LogP ≤ 512.57
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(dodecylsulfanyl)butanoic acid;butanoic acid
CID 88836050
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(tetradecylsulfanyl)butanoic acid;butanoic acid?
The IUPAC name of 2,4-bis(tetradecylsulfanyl)butanoic acid;butanoic acid (CID 88835725) is 2,4-bis(tetradecylsulfanyl)butanoic acid;butanoic acid.
What is the SMILES notation for 2,4-bis(tetradecylsulfanyl)butanoic acid;butanoic acid?
The canonical SMILES for 2,4-bis(tetradecylsulfanyl)butanoic acid;butanoic acid is CCCC(=O)O.CCCCCCCCCCCCCCSCCC(SCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2,4-bis(tetradecylsulfanyl)butanoic acid;butanoic acid?
The InChIKey is ZFORVXNMLCKDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64O2S2.C4H8O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-35-30-27-31(32(33)34)36-29-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4(5)6/h31H,3-30H2,1-2H3,(H,33,34);2-3H2,1H3,(H,5,6).
What are the key properties of 2,4-bis(tetradecylsulfanyl)butanoic acid;butanoic acid?
2,4-bis(tetradecylsulfanyl)butanoic acid;butanoic acid has a molecular weight of 633.10 g/mol, XLogP of 12.57, 33 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(tetradecylsulfanyl)butanoic acid;butanoic acid is sourced from PubChem (CID 88835725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).