[1-(1,4-oxathiepan-2-yloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate

C14H24O5S — CID 59638178

IUPAC[1-(1,4-oxathiepan-2-yloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)C(=O)OC1CSCCCO1
InChIInChI=1S/C14H24O5S/c1-5-14(3,4)13(16)18-10(2)12(15)19-11-9-20-8-6-7-17-11/h10-11H,5-9H2,1-4H3
InChIKeySLJSMGDDXFLMLY-UHFFFAOYSA-N
MW304.41 g/mol
LogP2.38
Rot. Bonds5

About [1-(1,4-oxathiepan-2-yloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate

[1-(1,4-oxathiepan-2-yloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate (PubChem CID 59638178) has the molecular formula C14H24O5S and a molecular weight of 304.41 g/mol. Its IUPAC name is [1-(1,4-oxathiepan-2-yloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1-(1,4-oxathiepan-2-yloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate
PubChem CID59638178
Molecular FormulaC14H24O5S
Molecular Weight304.41 g/mol
Exact Mass304.13
IUPAC Name[1-(1,4-oxathiepan-2-yloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)C(=O)OC1CSCCCO1
InChIInChI=1S/C14H24O5S/c1-5-14(3,4)13(16)18-10(2)12(15)19-11-9-20-8-6-7-17-11/h10-11H,5-9H2,1-4H3
InChIKeySLJSMGDDXFLMLY-UHFFFAOYSA-N
XLogP2.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-(1,4-oxathiepan-2-yloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

ethane;[1-(1,4-oxathian-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 143850767
methane;1-(oxiran-2-yl)ethyl 2,2-dimethylbutanoate
CID 158040827
[2-(1,4-dithiocan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate
CID 59638258
2-hydroxyethyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate
CID 158680626
[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl] 2,2-dimethylbutanoate
CID 88573939
ethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 91267656
1,4-dithian-2-ylmethyl 2,2-dimethylbutanoate
CID 59848059
[1-(1,4-dioxepan-2-yloxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 59638102
[1-oxo-1-(8-oxo-7-azabicyclo[4.2.0]octan-7-yl)propan-2-yl] 2,2-dimethylbutanoate
CID 67963872
1-[(2-methylpropan-2-yl)oxy]ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 2,2-dimethylbutanoate
CID 91049301
oxan-2-yl 2-tert-butylpentanoate
CID 123458101
1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
CID 59805445

Frequently Asked Questions

What is the IUPAC name of [1-(1,4-oxathiepan-2-yloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [1-(1,4-oxathiepan-2-yloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate (CID 59638178) is [1-(1,4-oxathiepan-2-yloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1-(1,4-oxathiepan-2-yloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [1-(1,4-oxathiepan-2-yloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)C(=O)OC1CSCCCO1.
What is the InChIKey of [1-(1,4-oxathiepan-2-yloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is SLJSMGDDXFLMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5S/c1-5-14(3,4)13(16)18-10(2)12(15)19-11-9-20-8-6-7-17-11/h10-11H,5-9H2,1-4H3.
What are the key properties of [1-(1,4-oxathiepan-2-yloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate?
[1-(1,4-oxathiepan-2-yloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 304.41 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,4-oxathiepan-2-yloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59638178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).