methyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetate

C13H22O2S — CID 71498494

IUPACmethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetate
SMILESCOC(=O)CSC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C13H22O2S/c1-11(2)6-5-7-12(3)8-9-16-10-13(14)15-4/h6,8H,5,7,9-10H2,1-4H3/b12-8+
InChIKeyNUAXTADCCDXCGF-XYOKQWHBSA-N
MW242.38 g/mol
LogP3.59
Rot. Bonds7

About methyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetate

methyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetate (PubChem CID 71498494) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is methyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetate
PubChem CID71498494
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Namemethyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetate
SMILESCOC(=O)CSC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C13H22O2S/c1-11(2)6-5-7-12(3)8-9-16-10-13(14)15-4/h6,8H,5,7,9-10H2,1-4H3/b12-8+
InChIKeyNUAXTADCCDXCGF-XYOKQWHBSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Farnesylthioacetic Acid
CID 5353623
methyl 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylacetate
CID 71498382
methyl 2,2-difluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylacetate
CID 71498465
methyl 2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]sulfanylacetate
CID 71498493
2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetic acid
CID 71498495
methyl 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
CID 89400195
methyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylacetate
CID 89400204
2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl acetate
CID 71498386
methyl 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
CID 71498461
Ethanethioic acid, S-((2E)-3,7-dimethyl-2,6-octadien-1-yl) ester
CID 6438002
2-(3,7,11-Trimethyldodeca-2,6,10-trienylthio)acetic acid
CID 3328
Methyl 2,2-difluoro-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)acetate
CID 77995067

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetate?
The IUPAC name of methyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetate (CID 71498494) is methyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetate?
The canonical SMILES for methyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetate is COC(=O)CSC/C=C(\C)CCC=C(C)C.
What is the InChIKey of methyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetate?
The InChIKey is NUAXTADCCDXCGF-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H22O2S/c1-11(2)6-5-7-12(3)8-9-16-10-13(14)15-4/h6,8H,5,7,9-10H2,1-4H3/b12-8+.
What are the key properties of methyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetate?
methyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetate has a molecular weight of 242.38 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylacetate is sourced from PubChem (CID 71498494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).