diethyl 2-but-3-enyl-3-oxobutanedioate

C12H18O5 — CID 14376545

IUPACdiethyl 2-but-3-enyl-3-oxobutanedioate
SMILESC=CCCC(C(=O)OCC)C(=O)C(=O)OCC
InChIInChI=1S/C12H18O5/c1-4-7-8-9(11(14)16-5-2)10(13)12(15)17-6-3/h4,9H,1,5-8H2,2-3H3
InChIKeyPXHVPDGWOAMSKI-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.26
Rot. Bonds8

About diethyl 2-but-3-enyl-3-oxobutanedioate

diethyl 2-but-3-enyl-3-oxobutanedioate (PubChem CID 14376545) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is diethyl 2-but-3-enyl-3-oxobutanedioate.

Molecular Properties

Compound Namediethyl 2-but-3-enyl-3-oxobutanedioate
PubChem CID14376545
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namediethyl 2-but-3-enyl-3-oxobutanedioate
SMILESC=CCCC(C(=O)OCC)C(=O)C(=O)OCC
InChIInChI=1S/C12H18O5/c1-4-7-8-9(11(14)16-5-2)10(13)12(15)17-6-3/h4,9H,1,5-8H2,2-3H3
InChIKeyPXHVPDGWOAMSKI-UHFFFAOYSA-N
XLogP1.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-methyl-3-oxohept-6-enoate
CID 10954205
Methyl 4-(2-(allyloxy)ethyl)-3-oxo-6-heptenoate
CID 373310
Diethyl 2-(2-ethylpent-4-enyl)propanedioate
CID 14089277
Ethyl 2-ethenyl-3-oxohexanoate
CID 14225391
Dimethyl 2-oxo-3-prop-2-enylbutanedioate
CID 15656047
Ethyl 2-acetylhept-6-enoate
CID 10655573
Ethyl 3-oxo-2-prop-2-enylhexanoate
CID 15194283
Diethyl 2-allyl-3-oxosuccinate
CID 3346377
(3S,5R)-5-methyl-3-prop-2-enyloxolane-2,4-dione
CID 9989439
(3R,5S)-5-ethyl-3-prop-2-enyloxolane-2,4-dione
CID 10080764
(3S,5R)-5-ethyl-3-prop-2-enyloxolane-2,4-dione
CID 10329699
(3R,5S)-5-methyl-3-prop-2-enyloxolane-2,4-dione
CID 10351885

Frequently Asked Questions

What is the IUPAC name of diethyl 2-but-3-enyl-3-oxobutanedioate?
The IUPAC name of diethyl 2-but-3-enyl-3-oxobutanedioate (CID 14376545) is diethyl 2-but-3-enyl-3-oxobutanedioate.
What is the SMILES notation for diethyl 2-but-3-enyl-3-oxobutanedioate?
The canonical SMILES for diethyl 2-but-3-enyl-3-oxobutanedioate is C=CCCC(C(=O)OCC)C(=O)C(=O)OCC.
What is the InChIKey of diethyl 2-but-3-enyl-3-oxobutanedioate?
The InChIKey is PXHVPDGWOAMSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-7-8-9(11(14)16-5-2)10(13)12(15)17-6-3/h4,9H,1,5-8H2,2-3H3.
What are the key properties of diethyl 2-but-3-enyl-3-oxobutanedioate?
diethyl 2-but-3-enyl-3-oxobutanedioate has a molecular weight of 242.27 g/mol, XLogP of 1.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-but-3-enyl-3-oxobutanedioate is sourced from PubChem (CID 14376545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).