1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate

C16H28O6S — CID 20693487

IUPAC1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate
SMILESC=C(CSC)OOCCOC(=O)C(C)CC(C)(CC)C(=O)OC
InChIInChI=1S/C16H28O6S/c1-7-16(4,15(18)19-5)10-12(2)14(17)20-8-9-21-22-13(3)11-23-6/h12H,3,7-11H2,1-2,4-6H3
InChIKeyNEEKYGGSMFERSS-UHFFFAOYSA-N
MW348.46 g/mol
LogP2.97
Rot. Bonds12

About 1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate

1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate (PubChem CID 20693487) has the molecular formula C16H28O6S and a molecular weight of 348.46 g/mol. Its IUPAC name is 1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate.

Molecular Properties

Compound Name1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate
PubChem CID20693487
Molecular FormulaC16H28O6S
Molecular Weight348.46 g/mol
Exact Mass348.16
IUPAC Name1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate
SMILESC=C(CSC)OOCCOC(=O)C(C)CC(C)(CC)C(=O)OC
InChIInChI=1S/C16H28O6S/c1-7-16(4,15(18)19-5)10-12(2)14(17)20-8-9-21-22-13(3)11-23-6/h12H,3,7-11H2,1-2,4-6H3
InChIKeyNEEKYGGSMFERSS-UHFFFAOYSA-N
XLogP2.97
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate?
The IUPAC name of 1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate (CID 20693487) is 1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate.
What is the SMILES notation for 1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate?
The canonical SMILES for 1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate is C=C(CSC)OOCCOC(=O)C(C)CC(C)(CC)C(=O)OC.
What is the InChIKey of 1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate?
The InChIKey is NEEKYGGSMFERSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6S/c1-7-16(4,15(18)19-5)10-12(2)14(17)20-8-9-21-22-13(3)11-23-6/h12H,3,7-11H2,1-2,4-6H3.
What are the key properties of 1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate?
1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate has a molecular weight of 348.46 g/mol, XLogP of 2.97, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate is sourced from PubChem (CID 20693487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).