2,3-bis(dodecylsulfanyl)propanoic acid;propanoic acid

C30H60O4S2 — CID 87060405

IUPAC2,3-bis(dodecylsulfanyl)propanoic acid;propanoic acid
SMILESCCC(=O)O.CCCCCCCCCCCCSCC(SCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C27H54O2S2.C3H6O2/c1-3-5-7-9-11-13-15-17-19-21-23-30-25-26(27(28)29)31-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3(4)5/h26H,3-25H2,1-2H3,(H,28,29);2H2,1H3,(H,4,5)
InChIKeySFOFVYBYBPCJDD-UHFFFAOYSA-N
MW548.94 g/mol
LogP10.23
Rot. Bonds27

About 2,3-bis(dodecylsulfanyl)propanoic acid;propanoic acid

2,3-bis(dodecylsulfanyl)propanoic acid;propanoic acid (PubChem CID 87060405) has the molecular formula C30H60O4S2 and a molecular weight of 548.94 g/mol. Its IUPAC name is 2,3-bis(dodecylsulfanyl)propanoic acid;propanoic acid.

Molecular Properties

Compound Name2,3-bis(dodecylsulfanyl)propanoic acid;propanoic acid
PubChem CID87060405
Molecular FormulaC30H60O4S2
Molecular Weight548.94 g/mol
Exact Mass548.39
IUPAC Name2,3-bis(dodecylsulfanyl)propanoic acid;propanoic acid
SMILESCCC(=O)O.CCCCCCCCCCCCSCC(SCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C27H54O2S2.C3H6O2/c1-3-5-7-9-11-13-15-17-19-21-23-30-25-26(27(28)29)31-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3(4)5/h26H,3-25H2,1-2H3,(H,28,29);2H2,1H3,(H,4,5)
InChIKeySFOFVYBYBPCJDD-UHFFFAOYSA-N
XLogP10.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.94
LogP ≤ 510.23
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

3-(2-carboxyethylsulfanyl)-2-octadecylsulfanylpropanoic acid
CID 150953716
(2S)-2-decylsulfanylbutanedioic acid
CID 124527850
2-undecylsulfanylbutanoic acid
CID 175534549
2-dodecylsulfanylhexanoic acid
CID 89266983
2-hexadecylsulfanylhexanoic acid
CID 58722589
2,4-bis(tetradecylsulfanyl)butanoic acid;butanoic acid
CID 88835725
2,4-bis(dodecylsulfanyl)butanoic acid;butanoic acid
CID 88836050
(2S)-2-amino-3-dodecylsulfanylpropanoic acid
CID 98447258
2-(hexylsulfanylmethyl)butanoic acid
CID 87537199
6-octadecylsulfanylhexanoic acid
CID 21260175
decane;propanoic acid
CID 158826686
propanoic acid;2,2,3,3-tetrakis(dodecylsulfanyl)propanoic acid
CID 175049818

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(dodecylsulfanyl)propanoic acid;propanoic acid?
The IUPAC name of 2,3-bis(dodecylsulfanyl)propanoic acid;propanoic acid (CID 87060405) is 2,3-bis(dodecylsulfanyl)propanoic acid;propanoic acid.
What is the SMILES notation for 2,3-bis(dodecylsulfanyl)propanoic acid;propanoic acid?
The canonical SMILES for 2,3-bis(dodecylsulfanyl)propanoic acid;propanoic acid is CCC(=O)O.CCCCCCCCCCCCSCC(SCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2,3-bis(dodecylsulfanyl)propanoic acid;propanoic acid?
The InChIKey is SFOFVYBYBPCJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2S2.C3H6O2/c1-3-5-7-9-11-13-15-17-19-21-23-30-25-26(27(28)29)31-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3(4)5/h26H,3-25H2,1-2H3,(H,28,29);2H2,1H3,(H,4,5).
What are the key properties of 2,3-bis(dodecylsulfanyl)propanoic acid;propanoic acid?
2,3-bis(dodecylsulfanyl)propanoic acid;propanoic acid has a molecular weight of 548.94 g/mol, XLogP of 10.23, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(dodecylsulfanyl)propanoic acid;propanoic acid is sourced from PubChem (CID 87060405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).