3-(1-methoxyethoxycarbonyloxy)propyl 5-(dithiolan-3-yl)pentanoate

C15H26O6S2 — CID 163263942

IUPAC3-(1-methoxyethoxycarbonyloxy)propyl 5-(dithiolan-3-yl)pentanoate
SMILESCOC(C)OC(=O)OCCCOC(=O)CCCCC1CCSS1
InChIInChI=1S/C15H26O6S2/c1-12(18-2)21-15(17)20-10-5-9-19-14(16)7-4-3-6-13-8-11-22-23-13/h12-13H,3-11H2,1-2H3
InChIKeyVPIDKZPLXAAFJH-UHFFFAOYSA-N
MW366.50 g/mol
LogP3.78
Rot. Bonds11

About 3-(1-methoxyethoxycarbonyloxy)propyl 5-(dithiolan-3-yl)pentanoate

3-(1-methoxyethoxycarbonyloxy)propyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 163263942) has the molecular formula C15H26O6S2 and a molecular weight of 366.50 g/mol. Its IUPAC name is 3-(1-methoxyethoxycarbonyloxy)propyl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name3-(1-methoxyethoxycarbonyloxy)propyl 5-(dithiolan-3-yl)pentanoate
PubChem CID163263942
Molecular FormulaC15H26O6S2
Molecular Weight366.50 g/mol
Exact Mass366.12
IUPAC Name3-(1-methoxyethoxycarbonyloxy)propyl 5-(dithiolan-3-yl)pentanoate
SMILESCOC(C)OC(=O)OCCCOC(=O)CCCCC1CCSS1
InChIInChI=1S/C15H26O6S2/c1-12(18-2)21-15(17)20-10-5-9-19-14(16)7-4-3-6-13-8-11-22-23-13/h12-13H,3-11H2,1-2H3
InChIKeyVPIDKZPLXAAFJH-UHFFFAOYSA-N
XLogP3.78
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 3-(1-methoxyethoxycarbonyloxy)propyl 5-(dithiolan-3-yl)pentanoate?
The IUPAC name of 3-(1-methoxyethoxycarbonyloxy)propyl 5-(dithiolan-3-yl)pentanoate (CID 163263942) is 3-(1-methoxyethoxycarbonyloxy)propyl 5-(dithiolan-3-yl)pentanoate.
What is the SMILES notation for 3-(1-methoxyethoxycarbonyloxy)propyl 5-(dithiolan-3-yl)pentanoate?
The canonical SMILES for 3-(1-methoxyethoxycarbonyloxy)propyl 5-(dithiolan-3-yl)pentanoate is COC(C)OC(=O)OCCCOC(=O)CCCCC1CCSS1.
What is the InChIKey of 3-(1-methoxyethoxycarbonyloxy)propyl 5-(dithiolan-3-yl)pentanoate?
The InChIKey is VPIDKZPLXAAFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6S2/c1-12(18-2)21-15(17)20-10-5-9-19-14(16)7-4-3-6-13-8-11-22-23-13/h12-13H,3-11H2,1-2H3.
What are the key properties of 3-(1-methoxyethoxycarbonyloxy)propyl 5-(dithiolan-3-yl)pentanoate?
3-(1-methoxyethoxycarbonyloxy)propyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 366.50 g/mol, XLogP of 3.78, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxyethoxycarbonyloxy)propyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 163263942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).