2-(2-carboxynonan-2-ylsulfanyl)-2-methylnonanoic acid

C20H38O4S — CID 21499316

IUPAC2-(2-carboxynonan-2-ylsulfanyl)-2-methylnonanoic acid
SMILESCCCCCCCC(C)(SC(C)(CCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C20H38O4S/c1-5-7-9-11-13-15-19(3,17(21)22)25-20(4,18(23)24)16-14-12-10-8-6-2/h5-16H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyCCNFYFUAIWVBBR-UHFFFAOYSA-N
MW374.59 g/mol
LogP6.13
Rot. Bonds16

About 2-(2-carboxynonan-2-ylsulfanyl)-2-methylnonanoic acid

2-(2-carboxynonan-2-ylsulfanyl)-2-methylnonanoic acid (PubChem CID 21499316) has the molecular formula C20H38O4S and a molecular weight of 374.59 g/mol. Its IUPAC name is 2-(2-carboxynonan-2-ylsulfanyl)-2-methylnonanoic acid.

Molecular Properties

Compound Name2-(2-carboxynonan-2-ylsulfanyl)-2-methylnonanoic acid
PubChem CID21499316
Molecular FormulaC20H38O4S
Molecular Weight374.59 g/mol
Exact Mass374.25
IUPAC Name2-(2-carboxynonan-2-ylsulfanyl)-2-methylnonanoic acid
SMILESCCCCCCCC(C)(SC(C)(CCCCCCC)C(=O)O)C(=O)O
InChIInChI=1S/C20H38O4S/c1-5-7-9-11-13-15-19(3,17(21)22)25-20(4,18(23)24)16-14-12-10-8-6-2/h5-16H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyCCNFYFUAIWVBBR-UHFFFAOYSA-N
XLogP6.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.59
LogP ≤ 56.13
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-(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-(2-hydroxyethylsulfanyl)-2-methyloctanoic acid
CID 114992036
2-(1-carboxyethylsulfanyl)-2-methyldecanoic acid
CID 146442858
2-(1-carboxyethylsulfanyl)-2-methylicosanoic acid
CID 22364556
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-heptyl-2-methylpropanedioic acid
CID 89147986
2-decyl-2-methyltetradecanoic acid
CID 611890
2,2-dimethyldocosanoic acid
CID 23471202
2-hexyl-2-methyldecanoic acid
CID 86051716

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxynonan-2-ylsulfanyl)-2-methylnonanoic acid?
The IUPAC name of 2-(2-carboxynonan-2-ylsulfanyl)-2-methylnonanoic acid (CID 21499316) is 2-(2-carboxynonan-2-ylsulfanyl)-2-methylnonanoic acid.
What is the SMILES notation for 2-(2-carboxynonan-2-ylsulfanyl)-2-methylnonanoic acid?
The canonical SMILES for 2-(2-carboxynonan-2-ylsulfanyl)-2-methylnonanoic acid is CCCCCCCC(C)(SC(C)(CCCCCCC)C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-carboxynonan-2-ylsulfanyl)-2-methylnonanoic acid?
The InChIKey is CCNFYFUAIWVBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4S/c1-5-7-9-11-13-15-19(3,17(21)22)25-20(4,18(23)24)16-14-12-10-8-6-2/h5-16H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 2-(2-carboxynonan-2-ylsulfanyl)-2-methylnonanoic acid?
2-(2-carboxynonan-2-ylsulfanyl)-2-methylnonanoic acid has a molecular weight of 374.59 g/mol, XLogP of 6.13, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxynonan-2-ylsulfanyl)-2-methylnonanoic acid is sourced from PubChem (CID 21499316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).