butanoyl 4-oxo-4-thiophen-2-ylbutanoate

C12H14O4S — CID 174440154

IUPACbutanoyl 4-oxo-4-thiophen-2-ylbutanoate
SMILESCCCC(=O)OC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C12H14O4S/c1-2-4-11(14)16-12(15)7-6-9(13)10-5-3-8-17-10/h3,5,8H,2,4,6-7H2,1H3
InChIKeyXMSHMKJPGBTFLV-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.58
Rot. Bonds6

About butanoyl 4-oxo-4-thiophen-2-ylbutanoate

butanoyl 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 174440154) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is butanoyl 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Namebutanoyl 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID174440154
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Namebutanoyl 4-oxo-4-thiophen-2-ylbutanoate
SMILESCCCC(=O)OC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C12H14O4S/c1-2-4-11(14)16-12(15)7-6-9(13)10-5-3-8-17-10/h3,5,8H,2,4,6-7H2,1H3
InChIKeyXMSHMKJPGBTFLV-UHFFFAOYSA-N
XLogP2.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-oxo-4-thiophen-2-ylbutanoate
CID 78788503
1-thiophen-2-ylpropan-1-one
CID 26179
1-thiophen-2-ylpentane-1,4-dione
CID 2741853
4-(2-propoxyethoxy)-1-thiophen-2-ylbutan-1-one
CID 63686952
4-pentoxy-1-thiophen-2-ylbutan-1-one
CID 43793850
ethyl 5-oxo-5-thiophen-2-ylpentanoate
CID 94259951
benzyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2358378
2-propan-2-yloxyethyl 4-oxo-4-thiophen-2-ylbutanoate
CID 78790052
4-(4-propoxyphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793680
1-(4-ethoxyphenyl)-4-thiophen-2-ylbutane-1,4-dione
CID 126061913
[2-oxo-2-[2-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]ethylamino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 16540287
methyl-bis(3-oxo-3-thiophen-2-ylpropyl)azanium
CID 2064474

Frequently Asked Questions

What is the IUPAC name of butanoyl 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of butanoyl 4-oxo-4-thiophen-2-ylbutanoate (CID 174440154) is butanoyl 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for butanoyl 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for butanoyl 4-oxo-4-thiophen-2-ylbutanoate is CCCC(=O)OC(=O)CCC(=O)c1cccs1.
What is the InChIKey of butanoyl 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is XMSHMKJPGBTFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-2-4-11(14)16-12(15)7-6-9(13)10-5-3-8-17-10/h3,5,8H,2,4,6-7H2,1H3.
What are the key properties of butanoyl 4-oxo-4-thiophen-2-ylbutanoate?
butanoyl 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 254.31 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyl 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 174440154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).