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

C54H108O4S4 — CID 175049818

IUPACpropanoic acid;2,2,3,3-tetrakis(dodecylsulfanyl)propanoic acid
SMILESCCC(=O)O.CCCCCCCCCCCCSC(SCCCCCCCCCCCC)C(SCCCCCCCCCCCC)(SCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C51H102O2S4.C3H6O2/c1-5-9-13-17-21-25-29-33-37-41-45-54-50(55-46-42-38-34-30-26-22-18-14-10-6-2)51(49(52)53,56-47-43-39-35-31-27-23-19-15-11-7-3)57-48-44-40-36-32-28-24-20-16-12-8-4;1-2-3(4)5/h50H,5-48H2,1-4H3,(H,52,53);2H2,1H3,(H,4,5)
InChIKeyASTLEVLBRTUZGG-UHFFFAOYSA-N
MW949.72 g/mol
LogP20.19
Rot. Bonds51

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

propanoic acid;2,2,3,3-tetrakis(dodecylsulfanyl)propanoic acid (PubChem CID 175049818) has the molecular formula C54H108O4S4 and a molecular weight of 949.72 g/mol. Its IUPAC name is propanoic acid;2,2,3,3-tetrakis(dodecylsulfanyl)propanoic acid.

Molecular Properties

Compound Namepropanoic acid;2,2,3,3-tetrakis(dodecylsulfanyl)propanoic acid
PubChem CID175049818
Molecular FormulaC54H108O4S4
Molecular Weight949.72 g/mol
Exact Mass948.71
IUPAC Namepropanoic acid;2,2,3,3-tetrakis(dodecylsulfanyl)propanoic acid
SMILESCCC(=O)O.CCCCCCCCCCCCSC(SCCCCCCCCCCCC)C(SCCCCCCCCCCCC)(SCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C51H102O2S4.C3H6O2/c1-5-9-13-17-21-25-29-33-37-41-45-54-50(55-46-42-38-34-30-26-22-18-14-10-6-2)51(49(52)53,56-47-43-39-35-31-27-23-19-15-11-7-3)57-48-44-40-36-32-28-24-20-16-12-8-4;1-2-3(4)5/h50H,5-48H2,1-4H3,(H,52,53);2H2,1H3,(H,4,5)
InChIKeyASTLEVLBRTUZGG-UHFFFAOYSA-N
XLogP20.19
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.72
LogP ≤ 520.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-dodecylsulfanyl-2-octadecylsulfanylpropanoic acid;propanoic acid
CID 87127660
2,2-bis(pentadecylsulfanyl)butanoic acid
CID 139534847
2,2-bis(hexylsulfanyl)propanoic acid
CID 88835142
2,2-bis(octadecylsulfanyl)propanoic acid
CID 54562092
decane;propanoic acid
CID 158826686
2,2-bis(tridecylsulfanyl)butanedioic acid
CID 174678683
2,3-bis(dodecylsulfanyl)propanoic acid;propanoic acid
CID 87060405
2-dodecylsulfanyl-2-hydroxybutanedioic acid
CID 18762310
azane;dodecane;propanoic acid
CID 173003652
N,N-dimethyloctadecan-1-amine;propanoic acid
CID 173352619
N,N-dimethyldodecan-1-amine;propanoic acid
CID 21226472
2-(6-octylsulfanylhexylsulfanyl)acetic acid
CID 102095686

Frequently Asked Questions

What is the IUPAC name of propanoic acid;2,2,3,3-tetrakis(dodecylsulfanyl)propanoic acid?
The IUPAC name of propanoic acid;2,2,3,3-tetrakis(dodecylsulfanyl)propanoic acid (CID 175049818) is propanoic acid;2,2,3,3-tetrakis(dodecylsulfanyl)propanoic acid.
What is the SMILES notation for propanoic acid;2,2,3,3-tetrakis(dodecylsulfanyl)propanoic acid?
The canonical SMILES for propanoic acid;2,2,3,3-tetrakis(dodecylsulfanyl)propanoic acid is CCC(=O)O.CCCCCCCCCCCCSC(SCCCCCCCCCCCC)C(SCCCCCCCCCCCC)(SCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of propanoic acid;2,2,3,3-tetrakis(dodecylsulfanyl)propanoic acid?
The InChIKey is ASTLEVLBRTUZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H102O2S4.C3H6O2/c1-5-9-13-17-21-25-29-33-37-41-45-54-50(55-46-42-38-34-30-26-22-18-14-10-6-2)51(49(52)53,56-47-43-39-35-31-27-23-19-15-11-7-3)57-48-44-40-36-32-28-24-20-16-12-8-4;1-2-3(4)5/h50H,5-48H2,1-4H3,(H,52,53);2H2,1H3,(H,4,5).
What are the key properties of propanoic acid;2,2,3,3-tetrakis(dodecylsulfanyl)propanoic acid?
propanoic acid;2,2,3,3-tetrakis(dodecylsulfanyl)propanoic acid has a molecular weight of 949.72 g/mol, XLogP of 20.19, 51 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propanoic acid;2,2,3,3-tetrakis(dodecylsulfanyl)propanoic acid is sourced from PubChem (CID 175049818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).