2,2-bis(dodecanoylsulfanyl)propanoic acid;propanoic acid

C30H56O6S2 — CID 88764679

IUPAC2,2-bis(dodecanoylsulfanyl)propanoic acid;propanoic acid
SMILESCCC(=O)O.CCCCCCCCCCCC(=O)SC(C)(SC(=O)CCCCCCCCCCC)C(=O)O
InChIInChI=1S/C27H50O4S2.C3H6O2/c1-4-6-8-10-12-14-16-18-20-22-24(28)32-27(3,26(30)31)33-25(29)23-21-19-17-15-13-11-9-7-5-2;1-2-3(4)5/h4-23H2,1-3H3,(H,30,31);2H2,1H3,(H,4,5)
InChIKeyREGUJCIVXPDBDR-UHFFFAOYSA-N
MW576.91 g/mol
LogP9.63
Rot. Bonds24

About 2,2-bis(dodecanoylsulfanyl)propanoic acid;propanoic acid

2,2-bis(dodecanoylsulfanyl)propanoic acid;propanoic acid (PubChem CID 88764679) has the molecular formula C30H56O6S2 and a molecular weight of 576.91 g/mol. Its IUPAC name is 2,2-bis(dodecanoylsulfanyl)propanoic acid;propanoic acid.

Molecular Properties

Compound Name2,2-bis(dodecanoylsulfanyl)propanoic acid;propanoic acid
PubChem CID88764679
Molecular FormulaC30H56O6S2
Molecular Weight576.91 g/mol
Exact Mass576.35
IUPAC Name2,2-bis(dodecanoylsulfanyl)propanoic acid;propanoic acid
SMILESCCC(=O)O.CCCCCCCCCCCC(=O)SC(C)(SC(=O)CCCCCCCCCCC)C(=O)O
InChIInChI=1S/C27H50O4S2.C3H6O2/c1-4-6-8-10-12-14-16-18-20-22-24(28)32-27(3,26(30)31)33-25(29)23-21-19-17-15-13-11-9-7-5-2;1-2-3(4)5/h4-23H2,1-3H3,(H,30,31);2H2,1H3,(H,4,5)
InChIKeyREGUJCIVXPDBDR-UHFFFAOYSA-N
XLogP9.63
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.91
LogP ≤ 59.63
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-dodecylsulfanyl-2-octadecylsulfanylpropanoic acid;propanoic acid
CID 87127660
decanoic acid;propanoic acid
CID 87792095
decane;propanoic acid
CID 158826686
octanoic acid;propanoic acid;ruthenium
CID 173427049
azane;dodecane;propanoic acid
CID 173003652
2-hexyl-2-methyldodecanedioic acid
CID 90370691
2,2-bis(hexylsulfanyl)propanoic acid
CID 88835142
2,2-bis(octadecylsulfanyl)propanoic acid
CID 54562092
calcium;hydride;nonacosanoic acid
CID 173321722
calcium;hydride;bis(octanoic acid)
CID 174951959
calcium;dodecanoic acid;hydride
CID 172998116
calcium;hydride;tritriacontanoic acid
CID 173321714

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(dodecanoylsulfanyl)propanoic acid;propanoic acid?
The IUPAC name of 2,2-bis(dodecanoylsulfanyl)propanoic acid;propanoic acid (CID 88764679) is 2,2-bis(dodecanoylsulfanyl)propanoic acid;propanoic acid.
What is the SMILES notation for 2,2-bis(dodecanoylsulfanyl)propanoic acid;propanoic acid?
The canonical SMILES for 2,2-bis(dodecanoylsulfanyl)propanoic acid;propanoic acid is CCC(=O)O.CCCCCCCCCCCC(=O)SC(C)(SC(=O)CCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2,2-bis(dodecanoylsulfanyl)propanoic acid;propanoic acid?
The InChIKey is REGUJCIVXPDBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O4S2.C3H6O2/c1-4-6-8-10-12-14-16-18-20-22-24(28)32-27(3,26(30)31)33-25(29)23-21-19-17-15-13-11-9-7-5-2;1-2-3(4)5/h4-23H2,1-3H3,(H,30,31);2H2,1H3,(H,4,5).
What are the key properties of 2,2-bis(dodecanoylsulfanyl)propanoic acid;propanoic acid?
2,2-bis(dodecanoylsulfanyl)propanoic acid;propanoic acid has a molecular weight of 576.91 g/mol, XLogP of 9.63, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(dodecanoylsulfanyl)propanoic acid;propanoic acid is sourced from PubChem (CID 88764679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).