2-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate

C16H30O7S — CID 59718264

IUPAC2-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCOCOCCSCC(C)C(=O)OCCO
InChIInChI=1S/C16H30O7S/c1-4-13(2)15(18)23-8-7-20-12-21-9-10-24-11-14(3)16(19)22-6-5-17/h13-14,17H,4-12H2,1-3H3
InChIKeyVPBQZAGMIIKFNE-UHFFFAOYSA-N
MW366.48 g/mol
LogP1.47
Rot. Bonds15

About 2-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate

2-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate (PubChem CID 59718264) has the molecular formula C16H30O7S and a molecular weight of 366.48 g/mol. Its IUPAC name is 2-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate
PubChem CID59718264
Molecular FormulaC16H30O7S
Molecular Weight366.48 g/mol
Exact Mass366.17
IUPAC Name2-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCOCOCCSCC(C)C(=O)OCCO
InChIInChI=1S/C16H30O7S/c1-4-13(2)15(18)23-8-7-20-12-21-9-10-24-11-14(3)16(19)22-6-5-17/h13-14,17H,4-12H2,1-3H3
InChIKeyVPBQZAGMIIKFNE-UHFFFAOYSA-N
XLogP1.47
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate?
The IUPAC name of 2-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate (CID 59718264) is 2-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate.
What is the SMILES notation for 2-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate?
The canonical SMILES for 2-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate is CCC(C)C(=O)OCCOCOCCSCC(C)C(=O)OCCO.
What is the InChIKey of 2-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate?
The InChIKey is VPBQZAGMIIKFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O7S/c1-4-13(2)15(18)23-8-7-20-12-21-9-10-24-11-14(3)16(19)22-6-5-17/h13-14,17H,4-12H2,1-3H3.
What are the key properties of 2-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate?
2-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate has a molecular weight of 366.48 g/mol, XLogP of 1.47, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2-hydroxyethoxy)-2-methyl-3-oxopropyl]sulfanylethoxymethoxy]ethyl 2-methylbutanoate is sourced from PubChem (CID 59718264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).