2-[(Z)-5-ethyl-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid

C20H38O2S — CID 88953833

IUPAC2-[(Z)-5-ethyl-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid
SMILESCCC(C)(/C=C\CC(C)(C)C)C(C)(C)CC(C)(C)SCC(=O)O
InChIInChI=1S/C20H38O2S/c1-10-20(9,13-11-12-17(2,3)4)18(5,6)15-19(7,8)23-14-16(21)22/h11,13H,10,12,14-15H2,1-9H3,(H,21,22)/b13-11-
InChIKeyFDWKZZLJSPUPMQ-QBFSEMIESA-N
MW342.59 g/mol
LogP6.41
Rot. Bonds9

About 2-[(Z)-5-ethyl-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid

2-[(Z)-5-ethyl-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid (PubChem CID 88953833) has the molecular formula C20H38O2S and a molecular weight of 342.59 g/mol. Its IUPAC name is 2-[(Z)-5-ethyl-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(Z)-5-ethyl-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid
PubChem CID88953833
Molecular FormulaC20H38O2S
Molecular Weight342.59 g/mol
Exact Mass342.26
IUPAC Name2-[(Z)-5-ethyl-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid
SMILESCCC(C)(/C=C\CC(C)(C)C)C(C)(C)CC(C)(C)SCC(=O)O
InChIInChI=1S/C20H38O2S/c1-10-20(9,13-11-12-17(2,3)4)18(5,6)15-19(7,8)23-14-16(21)22/h11,13H,10,12,14-15H2,1-9H3,(H,21,22)/b13-11-
InChIKeyFDWKZZLJSPUPMQ-QBFSEMIESA-N
XLogP6.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.59
LogP ≤ 56.41
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-[(Z)-5-ethyl-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[(Z)-5-ethyl-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid (CID 88953833) is 2-[(Z)-5-ethyl-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[(Z)-5-ethyl-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[(Z)-5-ethyl-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid is CCC(C)(/C=C\CC(C)(C)C)C(C)(C)CC(C)(C)SCC(=O)O.
What is the InChIKey of 2-[(Z)-5-ethyl-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid?
The InChIKey is FDWKZZLJSPUPMQ-QBFSEMIESA-N. The full InChI is InChI=1S/C20H38O2S/c1-10-20(9,13-11-12-17(2,3)4)18(5,6)15-19(7,8)23-14-16(21)22/h11,13H,10,12,14-15H2,1-9H3,(H,21,22)/b13-11-.
What are the key properties of 2-[(Z)-5-ethyl-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid?
2-[(Z)-5-ethyl-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid has a molecular weight of 342.59 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-5-ethyl-2,4,4,5,9,9-hexamethyldec-6-en-2-yl]sulfanylacetic acid is sourced from PubChem (CID 88953833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).