2-(1-carboxyethylsulfanyl)-2-methyl-3-pentylpentadecanoic acid

C24H46O4S — CID 22650001

IUPAC2-(1-carboxyethylsulfanyl)-2-methyl-3-pentylpentadecanoic acid
SMILESCCCCCCCCCCCCC(CCCCC)C(C)(SC(C)C(=O)O)C(=O)O
InChIInChI=1S/C24H46O4S/c1-5-7-9-10-11-12-13-14-15-17-19-21(18-16-8-6-2)24(4,23(27)28)29-20(3)22(25)26/h20-21H,5-19H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyCRNGUFZGGONPQL-UHFFFAOYSA-N
MW430.70 g/mol
LogP7.54
Rot. Bonds20

About 2-(1-carboxyethylsulfanyl)-2-methyl-3-pentylpentadecanoic acid

2-(1-carboxyethylsulfanyl)-2-methyl-3-pentylpentadecanoic acid (PubChem CID 22650001) has the molecular formula C24H46O4S and a molecular weight of 430.70 g/mol. Its IUPAC name is 2-(1-carboxyethylsulfanyl)-2-methyl-3-pentylpentadecanoic acid.

Molecular Properties

Compound Name2-(1-carboxyethylsulfanyl)-2-methyl-3-pentylpentadecanoic acid
PubChem CID22650001
Molecular FormulaC24H46O4S
Molecular Weight430.70 g/mol
Exact Mass430.31
IUPAC Name2-(1-carboxyethylsulfanyl)-2-methyl-3-pentylpentadecanoic acid
SMILESCCCCCCCCCCCCC(CCCCC)C(C)(SC(C)C(=O)O)C(=O)O
InChIInChI=1S/C24H46O4S/c1-5-7-9-10-11-12-13-14-15-17-19-21(18-16-8-6-2)24(4,23(27)28)29-20(3)22(25)26/h20-21H,5-19H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyCRNGUFZGGONPQL-UHFFFAOYSA-N
XLogP7.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.70
LogP ≤ 57.54
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

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CID 22649996
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2-(1-carboxyethylsulfanyl)-2-methylicosanoic acid
CID 22364556
azane;3-decyl-2,2-dimethyltridecanoic acid
CID 175058079
2-(2-tert-butyloctyl)propanedioic acid
CID 139415560
2-hexylnonanoic acid
CID 18521424
2-dodecyldotriacontanoic acid
CID 90853745
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044

Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxyethylsulfanyl)-2-methyl-3-pentylpentadecanoic acid?
The IUPAC name of 2-(1-carboxyethylsulfanyl)-2-methyl-3-pentylpentadecanoic acid (CID 22650001) is 2-(1-carboxyethylsulfanyl)-2-methyl-3-pentylpentadecanoic acid.
What is the SMILES notation for 2-(1-carboxyethylsulfanyl)-2-methyl-3-pentylpentadecanoic acid?
The canonical SMILES for 2-(1-carboxyethylsulfanyl)-2-methyl-3-pentylpentadecanoic acid is CCCCCCCCCCCCC(CCCCC)C(C)(SC(C)C(=O)O)C(=O)O.
What is the InChIKey of 2-(1-carboxyethylsulfanyl)-2-methyl-3-pentylpentadecanoic acid?
The InChIKey is CRNGUFZGGONPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4S/c1-5-7-9-10-11-12-13-14-15-17-19-21(18-16-8-6-2)24(4,23(27)28)29-20(3)22(25)26/h20-21H,5-19H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 2-(1-carboxyethylsulfanyl)-2-methyl-3-pentylpentadecanoic acid?
2-(1-carboxyethylsulfanyl)-2-methyl-3-pentylpentadecanoic acid has a molecular weight of 430.70 g/mol, XLogP of 7.54, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxyethylsulfanyl)-2-methyl-3-pentylpentadecanoic acid is sourced from PubChem (CID 22650001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).