ethyl 3-oxo-3-(4-undecylsulfanylfuran-3-yl)propanoate

C20H32O4S — CID 54273213

IUPACethyl 3-oxo-3-(4-undecylsulfanylfuran-3-yl)propanoate
SMILESCCCCCCCCCCCSc1cocc1C(=O)CC(=O)OCC
InChIInChI=1S/C20H32O4S/c1-3-5-6-7-8-9-10-11-12-13-25-19-16-23-15-17(19)18(21)14-20(22)24-4-2/h15-16H,3-14H2,1-2H3
InChIKeyRLPUGINGVREVGH-UHFFFAOYSA-N
MW368.54 g/mol
LogP6.04
Rot. Bonds15

About ethyl 3-oxo-3-(4-undecylsulfanylfuran-3-yl)propanoate

ethyl 3-oxo-3-(4-undecylsulfanylfuran-3-yl)propanoate (PubChem CID 54273213) has the molecular formula C20H32O4S and a molecular weight of 368.54 g/mol. Its IUPAC name is ethyl 3-oxo-3-(4-undecylsulfanylfuran-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-(4-undecylsulfanylfuran-3-yl)propanoate
PubChem CID54273213
Molecular FormulaC20H32O4S
Molecular Weight368.54 g/mol
Exact Mass368.20
IUPAC Nameethyl 3-oxo-3-(4-undecylsulfanylfuran-3-yl)propanoate
SMILESCCCCCCCCCCCSc1cocc1C(=O)CC(=O)OCC
InChIInChI=1S/C20H32O4S/c1-3-5-6-7-8-9-10-11-12-13-25-19-16-23-15-17(19)18(21)14-20(22)24-4-2/h15-16H,3-14H2,1-2H3
InChIKeyRLPUGINGVREVGH-UHFFFAOYSA-N
XLogP6.04
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.54
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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CID 139687059
methyl 2-[[(2E)-5-hexadecylsulfanyl-2-[4-hexadecylsulfanyl-5-(2-methoxy-2-oxoethyl)sulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanyl]acetate
CID 15317069
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-(4-undecylsulfanylfuran-3-yl)propanoate?
The IUPAC name of ethyl 3-oxo-3-(4-undecylsulfanylfuran-3-yl)propanoate (CID 54273213) is ethyl 3-oxo-3-(4-undecylsulfanylfuran-3-yl)propanoate.
What is the SMILES notation for ethyl 3-oxo-3-(4-undecylsulfanylfuran-3-yl)propanoate?
The canonical SMILES for ethyl 3-oxo-3-(4-undecylsulfanylfuran-3-yl)propanoate is CCCCCCCCCCCSc1cocc1C(=O)CC(=O)OCC.
What is the InChIKey of ethyl 3-oxo-3-(4-undecylsulfanylfuran-3-yl)propanoate?
The InChIKey is RLPUGINGVREVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4S/c1-3-5-6-7-8-9-10-11-12-13-25-19-16-23-15-17(19)18(21)14-20(22)24-4-2/h15-16H,3-14H2,1-2H3.
What are the key properties of ethyl 3-oxo-3-(4-undecylsulfanylfuran-3-yl)propanoate?
ethyl 3-oxo-3-(4-undecylsulfanylfuran-3-yl)propanoate has a molecular weight of 368.54 g/mol, XLogP of 6.04, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-(4-undecylsulfanylfuran-3-yl)propanoate is sourced from PubChem (CID 54273213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).