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

C37H70O8S — CID 91479149

IUPACdodecyl 2-ethyl-2,4-dimethylpentanoate;1-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.CCCCCCCCCCCCOC(=O)C(C)(CC)CC(C)C
InChIInChI=1S/C21H42O2.C16H28O6S/c1-6-8-9-10-11-12-13-14-15-16-17-23-20(22)21(5,7-2)18-19(3)4;1-7-16(4,15(18)19-5)10-12(2)14(17)20-8-9-21-22-13(3)11-23-6/h19H,6-18H2,1-5H3;12H,3,7-11H2,1-2,4-6H3
InChIKeyKEDBGVISSPUVPA-UHFFFAOYSA-N
MW675.03 g/mol
LogP9.88
Rot. Bonds27

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

dodecyl 2-ethyl-2,4-dimethylpentanoate;1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate (PubChem CID 91479149) has the molecular formula C37H70O8S and a molecular weight of 675.03 g/mol. Its IUPAC name is dodecyl 2-ethyl-2,4-dimethylpentanoate;1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate.

Molecular Properties

Compound Namedodecyl 2-ethyl-2,4-dimethylpentanoate;1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate
PubChem CID91479149
Molecular FormulaC37H70O8S
Molecular Weight675.03 g/mol
Exact Mass674.48
IUPAC Namedodecyl 2-ethyl-2,4-dimethylpentanoate;1-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.CCCCCCCCCCCCOC(=O)C(C)(CC)CC(C)C
InChIInChI=1S/C21H42O2.C16H28O6S/c1-6-8-9-10-11-12-13-14-15-16-17-23-20(22)21(5,7-2)18-19(3)4;1-7-16(4,15(18)19-5)10-12(2)14(17)20-8-9-21-22-13(3)11-23-6/h19H,6-18H2,1-5H3;12H,3,7-11H2,1-2,4-6H3
InChIKeyKEDBGVISSPUVPA-UHFFFAOYSA-N
XLogP9.88
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.03
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 dodecyl 2-ethyl-2,4-dimethylpentanoate;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

Related Compounds

5-O-heptyl 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate
CID 59107239
octadecyl 2-(hydroxymethyl)-2-methylbutanoate
CID 58709243
heptadecyl 2-ethyl-2-methyldodecanoate
CID 175595439
2-[5-butoxy-2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]-2,4-dimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium
CID 172897779
hexyl 2-ethyl-2-methyloctanoate;hexyl 3-methylbutanoate
CID 174518027
2,2-dimethylbutanenitrile;dodecyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate
CID 91120306
octadecyl (2R,4R,6R)-2,4,6-trimethyloctanoate
CID 162928818
3-O-butyl 1-O,5-O-bis(2-hydroxyethyl) 1,3-dimethylheptane-1,3,5-tricarboxylate
CID 59383607
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
diethyl 2,4-dimethyl-2-pentylpentanedioate
CID 59087339
tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 140793344

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-ethyl-2,4-dimethylpentanoate;1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate?
The IUPAC name of dodecyl 2-ethyl-2,4-dimethylpentanoate;1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate (CID 91479149) is dodecyl 2-ethyl-2,4-dimethylpentanoate;1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate.
What is the SMILES notation for dodecyl 2-ethyl-2,4-dimethylpentanoate;1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate?
The canonical SMILES for dodecyl 2-ethyl-2,4-dimethylpentanoate;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.CCCCCCCCCCCCOC(=O)C(C)(CC)CC(C)C.
What is the InChIKey of dodecyl 2-ethyl-2,4-dimethylpentanoate;1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate?
The InChIKey is KEDBGVISSPUVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2.C16H28O6S/c1-6-8-9-10-11-12-13-14-15-16-17-23-20(22)21(5,7-2)18-19(3)4;1-7-16(4,15(18)19-5)10-12(2)14(17)20-8-9-21-22-13(3)11-23-6/h19H,6-18H2,1-5H3;12H,3,7-11H2,1-2,4-6H3.
What are the key properties of dodecyl 2-ethyl-2,4-dimethylpentanoate;1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate?
dodecyl 2-ethyl-2,4-dimethylpentanoate;1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate has a molecular weight of 675.03 g/mol, XLogP of 9.88, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-ethyl-2,4-dimethylpentanoate;1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate is sourced from PubChem (CID 91479149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).