diethyl 2-(3-methylbut-2-enylidene)propanedioate

C12H18O4 — CID 10987948

IUPACdiethyl 2-(3-methylbut-2-enylidene)propanedioate
SMILESCCOC(=O)C(=CC=C(C)C)C(=O)OCC
InChIInChI=1S/C12H18O4/c1-5-15-11(13)10(8-7-9(3)4)12(14)16-6-2/h7-8H,5-6H2,1-4H3
InChIKeyXOIJOQAWUAPRKB-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.01
Rot. Bonds5

About diethyl 2-(3-methylbut-2-enylidene)propanedioate

diethyl 2-(3-methylbut-2-enylidene)propanedioate (PubChem CID 10987948) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is diethyl 2-(3-methylbut-2-enylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-methylbut-2-enylidene)propanedioate
PubChem CID10987948
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namediethyl 2-(3-methylbut-2-enylidene)propanedioate
SMILESCCOC(=O)C(=CC=C(C)C)C(=O)OCC
InChIInChI=1S/C12H18O4/c1-5-15-11(13)10(8-7-9(3)4)12(14)16-6-2/h7-8H,5-6H2,1-4H3
InChIKeyXOIJOQAWUAPRKB-UHFFFAOYSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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diethyl 2-ethylidene-3-oxobutanedioate
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diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate
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ethyl 2-oxo(213C)propanoate
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ethyl (2Z,4E)-2-acetyl-5-(dimethylamino)-6-methylhepta-2,4,6-trienoate
CID 2254858
diethyl 2,5-dihydroxyhexa-2,4-dienedioate
CID 54729640
CID 159370772
CID 159370772
ethyl 4-methyl-2-propan-2-ylidenepent-3-enoate
CID 15438220
ethyl (2Z)-2-ethylidene-3-oxopentanoate
CID 58198751
ethyl (E)-4-methylimino-2-prop-1-en-2-ylbut-2-enoate
CID 145264126

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-methylbut-2-enylidene)propanedioate?
The IUPAC name of diethyl 2-(3-methylbut-2-enylidene)propanedioate (CID 10987948) is diethyl 2-(3-methylbut-2-enylidene)propanedioate.
What is the SMILES notation for diethyl 2-(3-methylbut-2-enylidene)propanedioate?
The canonical SMILES for diethyl 2-(3-methylbut-2-enylidene)propanedioate is CCOC(=O)C(=CC=C(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-methylbut-2-enylidene)propanedioate?
The InChIKey is XOIJOQAWUAPRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-15-11(13)10(8-7-9(3)4)12(14)16-6-2/h7-8H,5-6H2,1-4H3.
What are the key properties of diethyl 2-(3-methylbut-2-enylidene)propanedioate?
diethyl 2-(3-methylbut-2-enylidene)propanedioate has a molecular weight of 226.27 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-methylbut-2-enylidene)propanedioate is sourced from PubChem (CID 10987948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).