2-propan-2-yloxyethyl 4-oxo-4-thiophen-2-ylbutanoate

C13H18O4S — CID 78790052

IUPAC2-propan-2-yloxyethyl 4-oxo-4-thiophen-2-ylbutanoate
SMILESCC(C)OCCOC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C13H18O4S/c1-10(2)16-7-8-17-13(15)6-5-11(14)12-4-3-9-18-12/h3-4,9-10H,5-8H2,1-2H3
InChIKeyJLOCTLBAHDOEBR-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.68
Rot. Bonds8

About 2-propan-2-yloxyethyl 4-oxo-4-thiophen-2-ylbutanoate

2-propan-2-yloxyethyl 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 78790052) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID78790052
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name2-propan-2-yloxyethyl 4-oxo-4-thiophen-2-ylbutanoate
SMILESCC(C)OCCOC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C13H18O4S/c1-10(2)16-7-8-17-13(15)6-5-11(14)12-4-3-9-18-12/h3-4,9-10H,5-8H2,1-2H3
InChIKeyJLOCTLBAHDOEBR-UHFFFAOYSA-N
XLogP2.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.68
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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Related Compounds

propyl 4-oxo-4-thiophen-2-ylbutanoate
CID 78788503
[2-oxo-2-[2-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]ethylamino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 16540287
benzyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2358378
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7799608
butanoyl 4-oxo-4-thiophen-2-ylbutanoate
CID 174440154
4-amino-1-thiophen-2-ylpentan-1-one
CID 116571816
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800136
ethyl 5-oxo-5-thiophen-2-ylpentanoate
CID 94259951
1-thiophen-2-ylpentane-1,4-dione
CID 2741853
4-methoxy-1-thiophen-2-ylpentan-1-one
CID 105081586
[2-(benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2465528
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 46790485

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of 2-propan-2-yloxyethyl 4-oxo-4-thiophen-2-ylbutanoate (CID 78790052) is 2-propan-2-yloxyethyl 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for 2-propan-2-yloxyethyl 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for 2-propan-2-yloxyethyl 4-oxo-4-thiophen-2-ylbutanoate is CC(C)OCCOC(=O)CCC(=O)c1cccs1.
What is the InChIKey of 2-propan-2-yloxyethyl 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is JLOCTLBAHDOEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-10(2)16-7-8-17-13(15)6-5-11(14)12-4-3-9-18-12/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 2-propan-2-yloxyethyl 4-oxo-4-thiophen-2-ylbutanoate?
2-propan-2-yloxyethyl 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 270.35 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 78790052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).