2-hydroxyethyl 3-[2-[2-(1-hydroxy-2-methylbutoxy)ethoxymethoxy]ethylsulfanyl]-2-methylpropanoate

C16H32O7S — CID 89217058

IUPAC2-hydroxyethyl 3-[2-[2-(1-hydroxy-2-methylbutoxy)ethoxymethoxy]ethylsulfanyl]-2-methylpropanoate
SMILESCCC(C)C(O)OCCOCOCCSCC(C)C(=O)OCCO
InChIInChI=1S/C16H32O7S/c1-4-13(2)15(18)23-8-7-20-12-21-9-10-24-11-14(3)16(19)22-6-5-17/h13-15,17-18H,4-12H2,1-3H3
InChIKeyPAJOOAUGYZCEJT-UHFFFAOYSA-N
MW368.49 g/mol
LogP1.26
Rot. Bonds16

About 2-hydroxyethyl 3-[2-[2-(1-hydroxy-2-methylbutoxy)ethoxymethoxy]ethylsulfanyl]-2-methylpropanoate

2-hydroxyethyl 3-[2-[2-(1-hydroxy-2-methylbutoxy)ethoxymethoxy]ethylsulfanyl]-2-methylpropanoate (PubChem CID 89217058) has the molecular formula C16H32O7S and a molecular weight of 368.49 g/mol. Its IUPAC name is 2-hydroxyethyl 3-[2-[2-(1-hydroxy-2-methylbutoxy)ethoxymethoxy]ethylsulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Name2-hydroxyethyl 3-[2-[2-(1-hydroxy-2-methylbutoxy)ethoxymethoxy]ethylsulfanyl]-2-methylpropanoate
PubChem CID89217058
Molecular FormulaC16H32O7S
Molecular Weight368.49 g/mol
Exact Mass368.19
IUPAC Name2-hydroxyethyl 3-[2-[2-(1-hydroxy-2-methylbutoxy)ethoxymethoxy]ethylsulfanyl]-2-methylpropanoate
SMILESCCC(C)C(O)OCCOCOCCSCC(C)C(=O)OCCO
InChIInChI=1S/C16H32O7S/c1-4-13(2)15(18)23-8-7-20-12-21-9-10-24-11-14(3)16(19)22-6-5-17/h13-15,17-18H,4-12H2,1-3H3
InChIKeyPAJOOAUGYZCEJT-UHFFFAOYSA-N
XLogP1.26
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 51.26
H-Bond Donors ≤ 52
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-hydroxyethyl 3-[2-[2-(1-hydroxy-2-methylbutoxy)ethoxymethoxy]ethylsulfanyl]-2-methylpropanoate?
The IUPAC name of 2-hydroxyethyl 3-[2-[2-(1-hydroxy-2-methylbutoxy)ethoxymethoxy]ethylsulfanyl]-2-methylpropanoate (CID 89217058) is 2-hydroxyethyl 3-[2-[2-(1-hydroxy-2-methylbutoxy)ethoxymethoxy]ethylsulfanyl]-2-methylpropanoate.
What is the SMILES notation for 2-hydroxyethyl 3-[2-[2-(1-hydroxy-2-methylbutoxy)ethoxymethoxy]ethylsulfanyl]-2-methylpropanoate?
The canonical SMILES for 2-hydroxyethyl 3-[2-[2-(1-hydroxy-2-methylbutoxy)ethoxymethoxy]ethylsulfanyl]-2-methylpropanoate is CCC(C)C(O)OCCOCOCCSCC(C)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 3-[2-[2-(1-hydroxy-2-methylbutoxy)ethoxymethoxy]ethylsulfanyl]-2-methylpropanoate?
The InChIKey is PAJOOAUGYZCEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O7S/c1-4-13(2)15(18)23-8-7-20-12-21-9-10-24-11-14(3)16(19)22-6-5-17/h13-15,17-18H,4-12H2,1-3H3.
What are the key properties of 2-hydroxyethyl 3-[2-[2-(1-hydroxy-2-methylbutoxy)ethoxymethoxy]ethylsulfanyl]-2-methylpropanoate?
2-hydroxyethyl 3-[2-[2-(1-hydroxy-2-methylbutoxy)ethoxymethoxy]ethylsulfanyl]-2-methylpropanoate has a molecular weight of 368.49 g/mol, XLogP of 1.26, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 3-[2-[2-(1-hydroxy-2-methylbutoxy)ethoxymethoxy]ethylsulfanyl]-2-methylpropanoate is sourced from PubChem (CID 89217058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).