[2-methyl-2-(1-sulfanylethyl)-1,3-dioxolan-4-yl]methyl octanoate

C15H28O4S — CID 58004850

IUPAC[2-methyl-2-(1-sulfanylethyl)-1,3-dioxolan-4-yl]methyl octanoate
SMILESCCCCCCCC(=O)OCC1COC(C)(C(C)S)O1
InChIInChI=1S/C15H28O4S/c1-4-5-6-7-8-9-14(16)17-10-13-11-18-15(3,19-13)12(2)20/h12-13,20H,4-11H2,1-3H3
InChIKeyGUWUHQJFMCJDOR-UHFFFAOYSA-N
MW304.45 g/mol
LogP3.34
Rot. Bonds9

About [2-methyl-2-(1-sulfanylethyl)-1,3-dioxolan-4-yl]methyl octanoate

[2-methyl-2-(1-sulfanylethyl)-1,3-dioxolan-4-yl]methyl octanoate (PubChem CID 58004850) has the molecular formula C15H28O4S and a molecular weight of 304.45 g/mol. Its IUPAC name is [2-methyl-2-(1-sulfanylethyl)-1,3-dioxolan-4-yl]methyl octanoate.

Molecular Properties

Compound Name[2-methyl-2-(1-sulfanylethyl)-1,3-dioxolan-4-yl]methyl octanoate
PubChem CID58004850
Molecular FormulaC15H28O4S
Molecular Weight304.45 g/mol
Exact Mass304.17
IUPAC Name[2-methyl-2-(1-sulfanylethyl)-1,3-dioxolan-4-yl]methyl octanoate
SMILESCCCCCCCC(=O)OCC1COC(C)(C(C)S)O1
InChIInChI=1S/C15H28O4S/c1-4-5-6-7-8-9-14(16)17-10-13-11-18-15(3,19-13)12(2)20/h12-13,20H,4-11H2,1-3H3
InChIKeyGUWUHQJFMCJDOR-UHFFFAOYSA-N
XLogP3.34
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(1-sulfanylethyl)-1,3-dioxolan-4-yl]methyl octanoate?
The IUPAC name of [2-methyl-2-(1-sulfanylethyl)-1,3-dioxolan-4-yl]methyl octanoate (CID 58004850) is [2-methyl-2-(1-sulfanylethyl)-1,3-dioxolan-4-yl]methyl octanoate.
What is the SMILES notation for [2-methyl-2-(1-sulfanylethyl)-1,3-dioxolan-4-yl]methyl octanoate?
The canonical SMILES for [2-methyl-2-(1-sulfanylethyl)-1,3-dioxolan-4-yl]methyl octanoate is CCCCCCCC(=O)OCC1COC(C)(C(C)S)O1.
What is the InChIKey of [2-methyl-2-(1-sulfanylethyl)-1,3-dioxolan-4-yl]methyl octanoate?
The InChIKey is GUWUHQJFMCJDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4S/c1-4-5-6-7-8-9-14(16)17-10-13-11-18-15(3,19-13)12(2)20/h12-13,20H,4-11H2,1-3H3.
What are the key properties of [2-methyl-2-(1-sulfanylethyl)-1,3-dioxolan-4-yl]methyl octanoate?
[2-methyl-2-(1-sulfanylethyl)-1,3-dioxolan-4-yl]methyl octanoate has a molecular weight of 304.45 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(1-sulfanylethyl)-1,3-dioxolan-4-yl]methyl octanoate is sourced from PubChem (CID 58004850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).