2-propanoyloxyethyl 3-oxo-5-thiophen-2-ylpentanoate

C14H18O5S — CID 174636106

IUPAC2-propanoyloxyethyl 3-oxo-5-thiophen-2-ylpentanoate
SMILESCCC(=O)OCCOC(=O)CC(=O)CCc1cccs1
InChIInChI=1S/C14H18O5S/c1-2-13(16)18-7-8-19-14(17)10-11(15)5-6-12-4-3-9-20-12/h3-4,9H,2,5-8,10H2,1H3
InChIKeyWZNYNEYSRRMPDA-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.14
Rot. Bonds9

About 2-propanoyloxyethyl 3-oxo-5-thiophen-2-ylpentanoate

2-propanoyloxyethyl 3-oxo-5-thiophen-2-ylpentanoate (PubChem CID 174636106) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-propanoyloxyethyl 3-oxo-5-thiophen-2-ylpentanoate.

Molecular Properties

Compound Name2-propanoyloxyethyl 3-oxo-5-thiophen-2-ylpentanoate
PubChem CID174636106
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name2-propanoyloxyethyl 3-oxo-5-thiophen-2-ylpentanoate
SMILESCCC(=O)OCCOC(=O)CC(=O)CCc1cccs1
InChIInChI=1S/C14H18O5S/c1-2-13(16)18-7-8-19-14(17)10-11(15)5-6-12-4-3-9-20-12/h3-4,9H,2,5-8,10H2,1H3
InChIKeyWZNYNEYSRRMPDA-UHFFFAOYSA-N
XLogP2.14
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1-thiophen-2-ylhexan-3-one
CID 63776280
5-methyl-1-thiophen-2-ylheptan-3-one
CID 114973234
8-amino-6,6-dimethyl-1-thiophen-2-yloctan-3-one
CID 116574838
methyl 2-(thiophen-2-ylmethyl)butanoate;methyl 3-thiophen-2-ylpropanoate
CID 158347877
ethyl 2-[methyl(3-thiophen-2-ylpropanoyl)amino]acetate
CID 55003743
ethyl 2-(2-thiophen-2-ylethylcarbamoylamino)acetate
CID 43445634
methyl 3-oxo-4-thiophen-2-ylbutanoate
CID 165358561
7-amino-1-thiophen-2-yloctan-3-one
CID 116610138
ethyl 2-(3-thiophen-2-ylpropanoylamino)propanoate
CID 61342753
N'-methyl-3-thiophen-2-ylpropanehydrazide
CID 116846300
1-(4-aminophenyl)-4-thiophen-2-ylbutan-2-one
CID 116549524
1-tert-butylsulfanyl-4-thiophen-2-ylbutan-2-one
CID 65133641

Frequently Asked Questions

What is the IUPAC name of 2-propanoyloxyethyl 3-oxo-5-thiophen-2-ylpentanoate?
The IUPAC name of 2-propanoyloxyethyl 3-oxo-5-thiophen-2-ylpentanoate (CID 174636106) is 2-propanoyloxyethyl 3-oxo-5-thiophen-2-ylpentanoate.
What is the SMILES notation for 2-propanoyloxyethyl 3-oxo-5-thiophen-2-ylpentanoate?
The canonical SMILES for 2-propanoyloxyethyl 3-oxo-5-thiophen-2-ylpentanoate is CCC(=O)OCCOC(=O)CC(=O)CCc1cccs1.
What is the InChIKey of 2-propanoyloxyethyl 3-oxo-5-thiophen-2-ylpentanoate?
The InChIKey is WZNYNEYSRRMPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-2-13(16)18-7-8-19-14(17)10-11(15)5-6-12-4-3-9-20-12/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of 2-propanoyloxyethyl 3-oxo-5-thiophen-2-ylpentanoate?
2-propanoyloxyethyl 3-oxo-5-thiophen-2-ylpentanoate has a molecular weight of 298.36 g/mol, XLogP of 2.14, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propanoyloxyethyl 3-oxo-5-thiophen-2-ylpentanoate is sourced from PubChem (CID 174636106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).