3-[2-(3-tert-butyl-4-carboxyhexyl)sulfanylethyl]-2-ethyl-4,4-dimethylpentanoic acid

C22H42O4S — CID 21395554

IUPAC3-[2-(3-tert-butyl-4-carboxyhexyl)sulfanylethyl]-2-ethyl-4,4-dimethylpentanoic acid
SMILESCCC(C(=O)O)C(CCSCCC(C(CC)C(=O)O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H42O4S/c1-9-15(19(23)24)17(21(3,4)5)11-13-27-14-12-18(22(6,7)8)16(10-2)20(25)26/h15-18H,9-14H2,1-8H3,(H,23,24)(H,25,26)
InChIKeyCDNFCALTSAIAHP-UHFFFAOYSA-N
MW402.64 g/mol
LogP6.05
Rot. Bonds12

About 3-[2-(3-tert-butyl-4-carboxyhexyl)sulfanylethyl]-2-ethyl-4,4-dimethylpentanoic acid

3-[2-(3-tert-butyl-4-carboxyhexyl)sulfanylethyl]-2-ethyl-4,4-dimethylpentanoic acid (PubChem CID 21395554) has the molecular formula C22H42O4S and a molecular weight of 402.64 g/mol. Its IUPAC name is 3-[2-(3-tert-butyl-4-carboxyhexyl)sulfanylethyl]-2-ethyl-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name3-[2-(3-tert-butyl-4-carboxyhexyl)sulfanylethyl]-2-ethyl-4,4-dimethylpentanoic acid
PubChem CID21395554
Molecular FormulaC22H42O4S
Molecular Weight402.64 g/mol
Exact Mass402.28
IUPAC Name3-[2-(3-tert-butyl-4-carboxyhexyl)sulfanylethyl]-2-ethyl-4,4-dimethylpentanoic acid
SMILESCCC(C(=O)O)C(CCSCCC(C(CC)C(=O)O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H42O4S/c1-9-15(19(23)24)17(21(3,4)5)11-13-27-14-12-18(22(6,7)8)16(10-2)20(25)26/h15-18H,9-14H2,1-8H3,(H,23,24)(H,25,26)
InChIKeyCDNFCALTSAIAHP-UHFFFAOYSA-N
XLogP6.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.64
LogP ≤ 56.05
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-tert-butyl-4-carboxyhexyl)sulfanylethyl]-2-ethyl-4,4-dimethylpentanoic acid?
The IUPAC name of 3-[2-(3-tert-butyl-4-carboxyhexyl)sulfanylethyl]-2-ethyl-4,4-dimethylpentanoic acid (CID 21395554) is 3-[2-(3-tert-butyl-4-carboxyhexyl)sulfanylethyl]-2-ethyl-4,4-dimethylpentanoic acid.
What is the SMILES notation for 3-[2-(3-tert-butyl-4-carboxyhexyl)sulfanylethyl]-2-ethyl-4,4-dimethylpentanoic acid?
The canonical SMILES for 3-[2-(3-tert-butyl-4-carboxyhexyl)sulfanylethyl]-2-ethyl-4,4-dimethylpentanoic acid is CCC(C(=O)O)C(CCSCCC(C(CC)C(=O)O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-[2-(3-tert-butyl-4-carboxyhexyl)sulfanylethyl]-2-ethyl-4,4-dimethylpentanoic acid?
The InChIKey is CDNFCALTSAIAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4S/c1-9-15(19(23)24)17(21(3,4)5)11-13-27-14-12-18(22(6,7)8)16(10-2)20(25)26/h15-18H,9-14H2,1-8H3,(H,23,24)(H,25,26).
What are the key properties of 3-[2-(3-tert-butyl-4-carboxyhexyl)sulfanylethyl]-2-ethyl-4,4-dimethylpentanoic acid?
3-[2-(3-tert-butyl-4-carboxyhexyl)sulfanylethyl]-2-ethyl-4,4-dimethylpentanoic acid has a molecular weight of 402.64 g/mol, XLogP of 6.05, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-tert-butyl-4-carboxyhexyl)sulfanylethyl]-2-ethyl-4,4-dimethylpentanoic acid is sourced from PubChem (CID 21395554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).