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

C16H30O4S — CID 58004861

IUPAC[2-(3-methylsulfanylpropyl)-1,3-dioxolan-4-yl]methyl octanoate
SMILESCCCCCCCC(=O)OCC1COC(CCCSC)O1
InChIInChI=1S/C16H30O4S/c1-3-4-5-6-7-9-15(17)18-12-14-13-19-16(20-14)10-8-11-21-2/h14,16H,3-13H2,1-2H3
InChIKeyVKVQJZLEDSYCEU-UHFFFAOYSA-N
MW318.48 g/mol
LogP3.77
Rot. Bonds12

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

[2-(3-methylsulfanylpropyl)-1,3-dioxolan-4-yl]methyl octanoate (PubChem CID 58004861) has the molecular formula C16H30O4S and a molecular weight of 318.48 g/mol. Its IUPAC name is [2-(3-methylsulfanylpropyl)-1,3-dioxolan-4-yl]methyl octanoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylpropyl)-1,3-dioxolan-4-yl]methyl octanoate
PubChem CID58004861
Molecular FormulaC16H30O4S
Molecular Weight318.48 g/mol
Exact Mass318.19
IUPAC Name[2-(3-methylsulfanylpropyl)-1,3-dioxolan-4-yl]methyl octanoate
SMILESCCCCCCCC(=O)OCC1COC(CCCSC)O1
InChIInChI=1S/C16H30O4S/c1-3-4-5-6-7-9-15(17)18-12-14-13-19-16(20-14)10-8-11-21-2/h14,16H,3-13H2,1-2H3
InChIKeyVKVQJZLEDSYCEU-UHFFFAOYSA-N
XLogP3.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 53.77
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 [2-(3-methylsulfanylpropyl)-1,3-dioxolan-4-yl]methyl octanoate?
The IUPAC name of [2-(3-methylsulfanylpropyl)-1,3-dioxolan-4-yl]methyl octanoate (CID 58004861) is [2-(3-methylsulfanylpropyl)-1,3-dioxolan-4-yl]methyl octanoate.
What is the SMILES notation for [2-(3-methylsulfanylpropyl)-1,3-dioxolan-4-yl]methyl octanoate?
The canonical SMILES for [2-(3-methylsulfanylpropyl)-1,3-dioxolan-4-yl]methyl octanoate is CCCCCCCC(=O)OCC1COC(CCCSC)O1.
What is the InChIKey of [2-(3-methylsulfanylpropyl)-1,3-dioxolan-4-yl]methyl octanoate?
The InChIKey is VKVQJZLEDSYCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4S/c1-3-4-5-6-7-9-15(17)18-12-14-13-19-16(20-14)10-8-11-21-2/h14,16H,3-13H2,1-2H3.
What are the key properties of [2-(3-methylsulfanylpropyl)-1,3-dioxolan-4-yl]methyl octanoate?
[2-(3-methylsulfanylpropyl)-1,3-dioxolan-4-yl]methyl octanoate has a molecular weight of 318.48 g/mol, XLogP of 3.77, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylpropyl)-1,3-dioxolan-4-yl]methyl octanoate is sourced from PubChem (CID 58004861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).