2-(1-carboxyethylsulfanyl)-2-methyldecanoic acid

C14H26O4S — CID 146442858

IUPAC2-(1-carboxyethylsulfanyl)-2-methyldecanoic acid
SMILESCCCCCCCCC(C)(SC(C)C(=O)O)C(=O)O
InChIInChI=1S/C14H26O4S/c1-4-5-6-7-8-9-10-14(3,13(17)18)19-11(2)12(15)16/h11H,4-10H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyRQSIIXOCQPPFPN-UHFFFAOYSA-N
MW290.42 g/mol
LogP3.79
Rot. Bonds11

About 2-(1-carboxyethylsulfanyl)-2-methyldecanoic acid

2-(1-carboxyethylsulfanyl)-2-methyldecanoic acid (PubChem CID 146442858) has the molecular formula C14H26O4S and a molecular weight of 290.42 g/mol. Its IUPAC name is 2-(1-carboxyethylsulfanyl)-2-methyldecanoic acid.

Molecular Properties

Compound Name2-(1-carboxyethylsulfanyl)-2-methyldecanoic acid
PubChem CID146442858
Molecular FormulaC14H26O4S
Molecular Weight290.42 g/mol
Exact Mass290.16
IUPAC Name2-(1-carboxyethylsulfanyl)-2-methyldecanoic acid
SMILESCCCCCCCCC(C)(SC(C)C(=O)O)C(=O)O
InChIInChI=1S/C14H26O4S/c1-4-5-6-7-8-9-10-14(3,13(17)18)19-11(2)12(15)16/h11H,4-10H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyRQSIIXOCQPPFPN-UHFFFAOYSA-N
XLogP3.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.42
LogP ≤ 53.79
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

2-(1-carboxyethylsulfanyl)-2-methylicosanoic acid
CID 22364556
2-(2-carboxynonan-2-ylsulfanyl)-2-methylnonanoic acid
CID 21499316
2-(2-carboxyicosan-2-ylsulfanyl)-2-methylicosanoic acid;2-(2-carboxytetradecan-2-ylsulfanyl)-2-methyltetradecanoic acid
CID 121452127
2-(2-carboxydodecan-2-ylsulfanyl)-2-methyldodecanoic acid
CID 22633720
2-ethylsulfanyl-2-methyloctanoic acid
CID 114989323
2-(1-carboxyethylsulfanyl)-2-methyl-3-pentylpentadecanoic acid
CID 22650001
2-(2-hydroxyethylsulfanyl)-2-methyloctanoic acid
CID 114992036
2-(2-methyltridecan-2-yl)propanedioic acid
CID 88734805
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-dotriacontylsulfanylpropanoic acid
CID 175148208
2-butan-2-ylsulfanyl-2-methylpentanoic acid
CID 114987883

Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxyethylsulfanyl)-2-methyldecanoic acid?
The IUPAC name of 2-(1-carboxyethylsulfanyl)-2-methyldecanoic acid (CID 146442858) is 2-(1-carboxyethylsulfanyl)-2-methyldecanoic acid.
What is the SMILES notation for 2-(1-carboxyethylsulfanyl)-2-methyldecanoic acid?
The canonical SMILES for 2-(1-carboxyethylsulfanyl)-2-methyldecanoic acid is CCCCCCCCC(C)(SC(C)C(=O)O)C(=O)O.
What is the InChIKey of 2-(1-carboxyethylsulfanyl)-2-methyldecanoic acid?
The InChIKey is RQSIIXOCQPPFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4S/c1-4-5-6-7-8-9-10-14(3,13(17)18)19-11(2)12(15)16/h11H,4-10H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-(1-carboxyethylsulfanyl)-2-methyldecanoic acid?
2-(1-carboxyethylsulfanyl)-2-methyldecanoic acid has a molecular weight of 290.42 g/mol, XLogP of 3.79, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxyethylsulfanyl)-2-methyldecanoic acid is sourced from PubChem (CID 146442858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).