2-(4-ethyl-2,4,5,5,9,9-hexamethylundec-6-en-2-yl)sulfanylacetic acid

C21H40O2S — CID 123347522

IUPAC2-(4-ethyl-2,4,5,5,9,9-hexamethylundec-6-en-2-yl)sulfanylacetic acid
SMILESCCC(C)(C)CC=CC(C)(C)C(C)(CC)CC(C)(C)SCC(=O)O
InChIInChI=1S/C21H40O2S/c1-10-18(3,4)13-12-14-19(5,6)21(9,11-2)16-20(7,8)24-15-17(22)23/h12,14H,10-11,13,15-16H2,1-9H3,(H,22,23)
InChIKeySZFXJRIMXCREHC-UHFFFAOYSA-N
MW356.62 g/mol
LogP6.80
Rot. Bonds11

About 2-(4-ethyl-2,4,5,5,9,9-hexamethylundec-6-en-2-yl)sulfanylacetic acid

2-(4-ethyl-2,4,5,5,9,9-hexamethylundec-6-en-2-yl)sulfanylacetic acid (PubChem CID 123347522) has the molecular formula C21H40O2S and a molecular weight of 356.62 g/mol. Its IUPAC name is 2-(4-ethyl-2,4,5,5,9,9-hexamethylundec-6-en-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4-ethyl-2,4,5,5,9,9-hexamethylundec-6-en-2-yl)sulfanylacetic acid
PubChem CID123347522
Molecular FormulaC21H40O2S
Molecular Weight356.62 g/mol
Exact Mass356.27
IUPAC Name2-(4-ethyl-2,4,5,5,9,9-hexamethylundec-6-en-2-yl)sulfanylacetic acid
SMILESCCC(C)(C)CC=CC(C)(C)C(C)(CC)CC(C)(C)SCC(=O)O
InChIInChI=1S/C21H40O2S/c1-10-18(3,4)13-12-14-19(5,6)21(9,11-2)16-20(7,8)24-15-17(22)23/h12,14H,10-11,13,15-16H2,1-9H3,(H,22,23)
InChIKeySZFXJRIMXCREHC-UHFFFAOYSA-N
XLogP6.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.62
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-2,4,5,5,9,9-hexamethylundec-6-en-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(4-ethyl-2,4,5,5,9,9-hexamethylundec-6-en-2-yl)sulfanylacetic acid (CID 123347522) is 2-(4-ethyl-2,4,5,5,9,9-hexamethylundec-6-en-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(4-ethyl-2,4,5,5,9,9-hexamethylundec-6-en-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(4-ethyl-2,4,5,5,9,9-hexamethylundec-6-en-2-yl)sulfanylacetic acid is CCC(C)(C)CC=CC(C)(C)C(C)(CC)CC(C)(C)SCC(=O)O.
What is the InChIKey of 2-(4-ethyl-2,4,5,5,9,9-hexamethylundec-6-en-2-yl)sulfanylacetic acid?
The InChIKey is SZFXJRIMXCREHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2S/c1-10-18(3,4)13-12-14-19(5,6)21(9,11-2)16-20(7,8)24-15-17(22)23/h12,14H,10-11,13,15-16H2,1-9H3,(H,22,23).
What are the key properties of 2-(4-ethyl-2,4,5,5,9,9-hexamethylundec-6-en-2-yl)sulfanylacetic acid?
2-(4-ethyl-2,4,5,5,9,9-hexamethylundec-6-en-2-yl)sulfanylacetic acid has a molecular weight of 356.62 g/mol, XLogP of 6.80, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-2,4,5,5,9,9-hexamethylundec-6-en-2-yl)sulfanylacetic acid is sourced from PubChem (CID 123347522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).