2-methylpropyl 3-[3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoate

C20H36O7S — CID 122416978

IUPAC2-methylpropyl 3-[3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoate
SMILESCCC(C)C(=O)OCC(O)COC(=O)CCSCC(C)(C)C(=O)OCC(C)C
InChIInChI=1S/C20H36O7S/c1-7-15(4)18(23)26-12-16(21)11-25-17(22)8-9-28-13-20(5,6)19(24)27-10-14(2)3/h14-16,21H,7-13H2,1-6H3
InChIKeyLJBUBTNUIYHFTJ-UHFFFAOYSA-N
MW420.57 g/mol
LogP2.83
Rot. Bonds14

About 2-methylpropyl 3-[3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoate

2-methylpropyl 3-[3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoate (PubChem CID 122416978) has the molecular formula C20H36O7S and a molecular weight of 420.57 g/mol. Its IUPAC name is 2-methylpropyl 3-[3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-methylpropyl 3-[3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoate
PubChem CID122416978
Molecular FormulaC20H36O7S
Molecular Weight420.57 g/mol
Exact Mass420.22
IUPAC Name2-methylpropyl 3-[3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoate
SMILESCCC(C)C(=O)OCC(O)COC(=O)CCSCC(C)(C)C(=O)OCC(C)C
InChIInChI=1S/C20H36O7S/c1-7-15(4)18(23)26-12-16(21)11-25-17(22)8-9-28-13-20(5,6)19(24)27-10-14(2)3/h14-16,21H,7-13H2,1-6H3
InChIKeyLJBUBTNUIYHFTJ-UHFFFAOYSA-N
XLogP2.83
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.57
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methylpropyl 3-[3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoate with MolForge

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Related Compounds

(2-hydroxy-3-propanoyloxypropyl) 2-methylbutanoate
CID 91017157
(2-hydroxy-3-propanoyloxypropyl) 2,2-dimethylbutanoate
CID 140925910
[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]propoxy]propyl] 2-methylbutanoate
CID 131979537
disodium;[3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate;2,2-dimethylbutanoic acid;2-hydroxyethyl 2-methylbutanoate;[2-hydroxy-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propyl] 2,2-dimethylbutanoate;[2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylbutanoate;methane;bis(methyl 2-methylbutanoate);bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate)
CID 159816324
ethyl 2,2-dimethylbutanoate;2-[3-[3-(2-ethylhexoxy)-2,2-dimethyl-3-oxopropyl]sulfanylpropanoyloxy]ethyl 2,2-dimethylbutanoate
CID 91526798
[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 162488757
[3-(2,3-dihydroxypropanoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 155624591
decakis(2-hydroxybutyl) 1,3,5,7,9,11,13,15,17,19-decamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
CID 58756334
3-[2,2-dimethyl-3-[2-[2-(2-methylbutanoyloxy)ethoxymethoxy]ethylsulfanyl]propanoyl]oxypropane-1-sulfonic acid
CID 59718245
(2-hydroxy-4-methoxy-4-oxobutyl) 2-methylbutanoate
CID 134215716
2-methylpropyl 2,2-diethylbutanoate
CID 139972882
2,3-dihydroxypropyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2-methylbutanoate
CID 159604841

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoate?
The IUPAC name of 2-methylpropyl 3-[3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoate (CID 122416978) is 2-methylpropyl 3-[3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoate.
What is the SMILES notation for 2-methylpropyl 3-[3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoate?
The canonical SMILES for 2-methylpropyl 3-[3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoate is CCC(C)C(=O)OCC(O)COC(=O)CCSCC(C)(C)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 3-[3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoate?
The InChIKey is LJBUBTNUIYHFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O7S/c1-7-15(4)18(23)26-12-16(21)11-25-17(22)8-9-28-13-20(5,6)19(24)27-10-14(2)3/h14-16,21H,7-13H2,1-6H3.
What are the key properties of 2-methylpropyl 3-[3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoate?
2-methylpropyl 3-[3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoate has a molecular weight of 420.57 g/mol, XLogP of 2.83, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]-3-oxopropyl]sulfanyl-2,2-dimethylpropanoate is sourced from PubChem (CID 122416978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).