2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetic acid

C12H20O2S — CID 71498495

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetic acid
SMILESCC(C)=CCC/C(C)=C/CSCC(=O)O
InChIInChI=1S/C12H20O2S/c1-10(2)5-4-6-11(3)7-8-15-9-12(13)14/h5,7H,4,6,8-9H2,1-3H3,(H,13,14)/b11-7+
InChIKeyLVQFBSCMGBXDGN-YRNVUSSQSA-N
MW228.36 g/mol
LogP3.50
Rot. Bonds7

About 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetic acid

2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetic acid (PubChem CID 71498495) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetic acid
PubChem CID71498495
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetic acid
SMILESCC(C)=CCC/C(C)=C/CSCC(=O)O
InChIInChI=1S/C12H20O2S/c1-10(2)5-4-6-11(3)7-8-15-9-12(13)14/h5,7H,4,6,8-9H2,1-3H3,(H,13,14)/b11-7+
InChIKeyLVQFBSCMGBXDGN-YRNVUSSQSA-N
XLogP3.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetic acid?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetic acid (CID 71498495) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetic acid?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetic acid is CC(C)=CCC/C(C)=C/CSCC(=O)O.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetic acid?
The InChIKey is LVQFBSCMGBXDGN-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H20O2S/c1-10(2)5-4-6-11(3)7-8-15-9-12(13)14/h5,7H,4,6,8-9H2,1-3H3,(H,13,14)/b11-7+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetic acid?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetic acid has a molecular weight of 228.36 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetic acid is sourced from PubChem (CID 71498495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).