diethyl 2-(3-oxopentan-2-ylidene)propanedioate

C12H18O5 — CID 138115489

IUPACdiethyl 2-(3-oxopentan-2-ylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(C)C(=O)CC
InChIInChI=1S/C12H18O5/c1-5-9(13)8(4)10(11(14)16-6-2)12(15)17-7-3/h5-7H2,1-4H3
InChIKeyHNKHKQLJOJYKDD-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.41
Rot. Bonds6

About diethyl 2-(3-oxopentan-2-ylidene)propanedioate

diethyl 2-(3-oxopentan-2-ylidene)propanedioate (PubChem CID 138115489) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is diethyl 2-(3-oxopentan-2-ylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-oxopentan-2-ylidene)propanedioate
PubChem CID138115489
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namediethyl 2-(3-oxopentan-2-ylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(C)C(=O)CC
InChIInChI=1S/C12H18O5/c1-5-9(13)8(4)10(11(14)16-6-2)12(15)17-7-3/h5-7H2,1-4H3
InChIKeyHNKHKQLJOJYKDD-UHFFFAOYSA-N
XLogP1.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-(3-methylbutylidene)propanedioate
CID 232492
Diethyl 2-pentadecan-2-ylidenepropanedioate
CID 56673448
Diethyl 2-hexadecan-2-ylidenepropanedioate
CID 56676755
Diethyl 2-heptylidenepropanedioate
CID 348771
(E)-2-Acetyl-3-ethoxy-but-2-enoic acid ethyl ester
CID 5355184
2,3-Bis((acetyloxy)methyl)-5,6-dimethyl-2,5-cyclohexadiene-1,4-dione
CID 148214
Dimethyl 2-butan-2-ylidenepropanedioate
CID 792856
4-Ethyl-3-(methoxycarbonyl)-5-methyl-3,4-didehydro-gamma-butyrolactone
CID 164446
2-(2-Ethyl-butylidene)-malonic acid diethyl ester
CID 348769
Diethyl 2-propylidenemalonate
CID 572515
Ethyl 4,5,5-trimethyl-2-oxo-2,5-dihydrofuran-3-carboxylate
CID 12261377
Diethyl butylidenepropanedioate
CID 276528

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-oxopentan-2-ylidene)propanedioate?
The IUPAC name of diethyl 2-(3-oxopentan-2-ylidene)propanedioate (CID 138115489) is diethyl 2-(3-oxopentan-2-ylidene)propanedioate.
What is the SMILES notation for diethyl 2-(3-oxopentan-2-ylidene)propanedioate?
The canonical SMILES for diethyl 2-(3-oxopentan-2-ylidene)propanedioate is CCOC(=O)C(C(=O)OCC)=C(C)C(=O)CC.
What is the InChIKey of diethyl 2-(3-oxopentan-2-ylidene)propanedioate?
The InChIKey is HNKHKQLJOJYKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-5-9(13)8(4)10(11(14)16-6-2)12(15)17-7-3/h5-7H2,1-4H3.
What are the key properties of diethyl 2-(3-oxopentan-2-ylidene)propanedioate?
diethyl 2-(3-oxopentan-2-ylidene)propanedioate has a molecular weight of 242.27 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-oxopentan-2-ylidene)propanedioate is sourced from PubChem (CID 138115489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).