3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropyl 2,2-dimethylbutanoate

C15H28O4S — CID 58455701

IUPAC3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCSCC(C)(C)C(=O)OC
InChIInChI=1S/C15H28O4S/c1-7-14(2,3)13(17)19-9-8-10-20-11-15(4,5)12(16)18-6/h7-11H2,1-6H3
InChIKeyBRJKRQMOOMLZOV-UHFFFAOYSA-N
MW304.45 g/mol
LogP3.29
Rot. Bonds9

About 3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropyl 2,2-dimethylbutanoate

3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropyl 2,2-dimethylbutanoate (PubChem CID 58455701) has the molecular formula C15H28O4S and a molecular weight of 304.45 g/mol. Its IUPAC name is 3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropyl 2,2-dimethylbutanoate
PubChem CID58455701
Molecular FormulaC15H28O4S
Molecular Weight304.45 g/mol
Exact Mass304.17
IUPAC Name3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCSCC(C)(C)C(=O)OC
InChIInChI=1S/C15H28O4S/c1-7-14(2,3)13(17)19-9-8-10-20-11-15(4,5)12(16)18-6/h7-11H2,1-6H3
InChIKeyBRJKRQMOOMLZOV-UHFFFAOYSA-N
XLogP3.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.45
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropyl 2,2-dimethylbutanoate?
The IUPAC name of 3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropyl 2,2-dimethylbutanoate (CID 58455701) is 3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropyl 2,2-dimethylbutanoate.
What is the SMILES notation for 3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropyl 2,2-dimethylbutanoate?
The canonical SMILES for 3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCSCC(C)(C)C(=O)OC.
What is the InChIKey of 3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropyl 2,2-dimethylbutanoate?
The InChIKey is BRJKRQMOOMLZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4S/c1-7-14(2,3)13(17)19-9-8-10-20-11-15(4,5)12(16)18-6/h7-11H2,1-6H3.
What are the key properties of 3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropyl 2,2-dimethylbutanoate?
3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropyl 2,2-dimethylbutanoate has a molecular weight of 304.45 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropyl 2,2-dimethylbutanoate is sourced from PubChem (CID 58455701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).