2-(2-carboxyethylsulfanylmethyl)-18-methylnonadecanoic acid

C24H46O4S — CID 18618614

IUPAC2-(2-carboxyethylsulfanylmethyl)-18-methylnonadecanoic acid
SMILESCC(C)CCCCCCCCCCCCCCCC(CSCCC(=O)O)C(=O)O
InChIInChI=1S/C24H46O4S/c1-21(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22(24(27)28)20-29-19-18-23(25)26/h21-22H,3-20H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyBEQCBJGNZPHTLF-UHFFFAOYSA-N
MW430.70 g/mol
LogP7.40
Rot. Bonds22

About 2-(2-carboxyethylsulfanylmethyl)-18-methylnonadecanoic acid

2-(2-carboxyethylsulfanylmethyl)-18-methylnonadecanoic acid (PubChem CID 18618614) has the molecular formula C24H46O4S and a molecular weight of 430.70 g/mol. Its IUPAC name is 2-(2-carboxyethylsulfanylmethyl)-18-methylnonadecanoic acid.

Molecular Properties

Compound Name2-(2-carboxyethylsulfanylmethyl)-18-methylnonadecanoic acid
PubChem CID18618614
Molecular FormulaC24H46O4S
Molecular Weight430.70 g/mol
Exact Mass430.31
IUPAC Name2-(2-carboxyethylsulfanylmethyl)-18-methylnonadecanoic acid
SMILESCC(C)CCCCCCCCCCCCCCCC(CSCCC(=O)O)C(=O)O
InChIInChI=1S/C24H46O4S/c1-21(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22(24(27)28)20-29-19-18-23(25)26/h21-22H,3-20H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyBEQCBJGNZPHTLF-UHFFFAOYSA-N
XLogP7.40
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.70
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

16-methylheptadecanoic acid
CID 87200881
2,7-bis(11-methyldodecyl)octanedioic acid
CID 175152191
8-methylnonanoic acid;zinc
CID 175431403
azane;16-methylheptadecanoic acid
CID 161380406
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
λ2-plumbane;6-methylheptanoic acid
CID 175289081
henicosane-1,11,21-tricarboxylic acid
CID 12632759
6-methylheptanoic acid;vanadium
CID 174623955
gadolinium;tris(6-methylheptanoic acid)
CID 176895771
2-(2-carboxyicosylsulfanylmethyl)icosanoic acid
CID 87970994
2,2-bis(8-methylnonyl)nonanedioic acid
CID 19001151

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyethylsulfanylmethyl)-18-methylnonadecanoic acid?
The IUPAC name of 2-(2-carboxyethylsulfanylmethyl)-18-methylnonadecanoic acid (CID 18618614) is 2-(2-carboxyethylsulfanylmethyl)-18-methylnonadecanoic acid.
What is the SMILES notation for 2-(2-carboxyethylsulfanylmethyl)-18-methylnonadecanoic acid?
The canonical SMILES for 2-(2-carboxyethylsulfanylmethyl)-18-methylnonadecanoic acid is CC(C)CCCCCCCCCCCCCCCC(CSCCC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-carboxyethylsulfanylmethyl)-18-methylnonadecanoic acid?
The InChIKey is BEQCBJGNZPHTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4S/c1-21(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22(24(27)28)20-29-19-18-23(25)26/h21-22H,3-20H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-(2-carboxyethylsulfanylmethyl)-18-methylnonadecanoic acid?
2-(2-carboxyethylsulfanylmethyl)-18-methylnonadecanoic acid has a molecular weight of 430.70 g/mol, XLogP of 7.40, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyethylsulfanylmethyl)-18-methylnonadecanoic acid is sourced from PubChem (CID 18618614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).