3-(2-carboxyethylsulfanyl)-3,3-dicyclohexylpropanoic acid;3-(2-carboxyethylsulfanyl)-3-octadecylhenicosanoic acid

C60H112O8S2 — CID 88598343

IUPAC3-(2-carboxyethylsulfanyl)-3,3-dicyclohexylpropanoic acid;3-(2-carboxyethylsulfanyl)-3-octadecylhenicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(CC(=O)O)SCCC(=O)O.O=C(O)CCSC(CC(=O)O)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C42H82O4S.C18H30O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42(39-41(45)46,47-38-35-40(43)44)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;19-16(20)11-12-23-18(13-17(21)22,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h3-39H2,1-2H3,(H,43,44)(H,45,46);14-15H,1-13H2,(H,19,20)(H,21,22)
InChIKeyYTOMLHLXNNDWIT-UHFFFAOYSA-N
MW1025.68 g/mol
LogP19.28
Rot. Bonds48

About 3-(2-carboxyethylsulfanyl)-3,3-dicyclohexylpropanoic acid;3-(2-carboxyethylsulfanyl)-3-octadecylhenicosanoic acid

3-(2-carboxyethylsulfanyl)-3,3-dicyclohexylpropanoic acid;3-(2-carboxyethylsulfanyl)-3-octadecylhenicosanoic acid (PubChem CID 88598343) has the molecular formula C60H112O8S2 and a molecular weight of 1025.68 g/mol. Its IUPAC name is 3-(2-carboxyethylsulfanyl)-3,3-dicyclohexylpropanoic acid;3-(2-carboxyethylsulfanyl)-3-octadecylhenicosanoic acid.

Molecular Properties

Compound Name3-(2-carboxyethylsulfanyl)-3,3-dicyclohexylpropanoic acid;3-(2-carboxyethylsulfanyl)-3-octadecylhenicosanoic acid
PubChem CID88598343
Molecular FormulaC60H112O8S2
Molecular Weight1025.68 g/mol
Exact Mass1024.78
IUPAC Name3-(2-carboxyethylsulfanyl)-3,3-dicyclohexylpropanoic acid;3-(2-carboxyethylsulfanyl)-3-octadecylhenicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(CC(=O)O)SCCC(=O)O.O=C(O)CCSC(CC(=O)O)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C42H82O4S.C18H30O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42(39-41(45)46,47-38-35-40(43)44)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;19-16(20)11-12-23-18(13-17(21)22,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h3-39H2,1-2H3,(H,43,44)(H,45,46);14-15H,1-13H2,(H,19,20)(H,21,22)
InChIKeyYTOMLHLXNNDWIT-UHFFFAOYSA-N
XLogP19.28
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.68
LogP ≤ 519.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethylsulfanyl)-3,3-dicyclohexylpropanoic acid;3-(2-carboxyethylsulfanyl)-3-octadecylhenicosanoic acid?
The IUPAC name of 3-(2-carboxyethylsulfanyl)-3,3-dicyclohexylpropanoic acid;3-(2-carboxyethylsulfanyl)-3-octadecylhenicosanoic acid (CID 88598343) is 3-(2-carboxyethylsulfanyl)-3,3-dicyclohexylpropanoic acid;3-(2-carboxyethylsulfanyl)-3-octadecylhenicosanoic acid.
What is the SMILES notation for 3-(2-carboxyethylsulfanyl)-3,3-dicyclohexylpropanoic acid;3-(2-carboxyethylsulfanyl)-3-octadecylhenicosanoic acid?
The canonical SMILES for 3-(2-carboxyethylsulfanyl)-3,3-dicyclohexylpropanoic acid;3-(2-carboxyethylsulfanyl)-3-octadecylhenicosanoic acid is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(CC(=O)O)SCCC(=O)O.O=C(O)CCSC(CC(=O)O)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of 3-(2-carboxyethylsulfanyl)-3,3-dicyclohexylpropanoic acid;3-(2-carboxyethylsulfanyl)-3-octadecylhenicosanoic acid?
The InChIKey is YTOMLHLXNNDWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O4S.C18H30O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42(39-41(45)46,47-38-35-40(43)44)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;19-16(20)11-12-23-18(13-17(21)22,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h3-39H2,1-2H3,(H,43,44)(H,45,46);14-15H,1-13H2,(H,19,20)(H,21,22).
What are the key properties of 3-(2-carboxyethylsulfanyl)-3,3-dicyclohexylpropanoic acid;3-(2-carboxyethylsulfanyl)-3-octadecylhenicosanoic acid?
3-(2-carboxyethylsulfanyl)-3,3-dicyclohexylpropanoic acid;3-(2-carboxyethylsulfanyl)-3-octadecylhenicosanoic acid has a molecular weight of 1025.68 g/mol, XLogP of 19.28, 48 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethylsulfanyl)-3,3-dicyclohexylpropanoic acid;3-(2-carboxyethylsulfanyl)-3-octadecylhenicosanoic acid is sourced from PubChem (CID 88598343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).