diethyl 2-(3-methyl-2-methylidenebut-3-enyl)propanedioate

C13H20O4 — CID 13349178

IUPACdiethyl 2-(3-methyl-2-methylidenebut-3-enyl)propanedioate
SMILESC=C(C)C(=C)CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H20O4/c1-6-16-12(14)11(13(15)17-7-2)8-10(5)9(3)4/h11H,3,5-8H2,1-2,4H3
InChIKeyDZEGUPUOVFLYBV-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.25
Rot. Bonds7

About diethyl 2-(3-methyl-2-methylidenebut-3-enyl)propanedioate

diethyl 2-(3-methyl-2-methylidenebut-3-enyl)propanedioate (PubChem CID 13349178) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is diethyl 2-(3-methyl-2-methylidenebut-3-enyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-methyl-2-methylidenebut-3-enyl)propanedioate
PubChem CID13349178
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namediethyl 2-(3-methyl-2-methylidenebut-3-enyl)propanedioate
SMILESC=C(C)C(=C)CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H20O4/c1-6-16-12(14)11(13(15)17-7-2)8-10(5)9(3)4/h11H,3,5-8H2,1-2,4H3
InChIKeyDZEGUPUOVFLYBV-UHFFFAOYSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Pentenoic acid, 2-acetyl-4-methyl-, ethyl ester
CID 97705
Diethyl 2-(3-butenyl)malonate
CID 594682
Ethyl 2-methyl-3-oxohept-6-enoate
CID 10954205
Diethyl 2-pent-4-enylpropanedioate
CID 361718
Diethyl 2-(2-methylallyl)malonate
CID 240540
Propanedioic acid, (2-methyl-2-propenyl)-, dimethyl ester
CID 565665
Diethyl 2-(3-methylbut-3-enyl)propanedioate
CID 10751827
1,1-Cyclopentanedicarboxylic acid, 3-methyl-4-methylene-, diethyl ester
CID 11053770
Dimethyl 2-pent-4-enylpropanedioate
CID 13356533
diethyl 2-[(E)-hex-4-enyl]propanedioate
CID 10933666
1,1-Cyclopentanedicarboxylic acid, 3,4-bis(methylene)-, diethyl ester
CID 11075489
Diethyl 2-(5-methyl-2-methylidenehex-4-enyl)propanedioate
CID 11334681

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-methyl-2-methylidenebut-3-enyl)propanedioate?
The IUPAC name of diethyl 2-(3-methyl-2-methylidenebut-3-enyl)propanedioate (CID 13349178) is diethyl 2-(3-methyl-2-methylidenebut-3-enyl)propanedioate.
What is the SMILES notation for diethyl 2-(3-methyl-2-methylidenebut-3-enyl)propanedioate?
The canonical SMILES for diethyl 2-(3-methyl-2-methylidenebut-3-enyl)propanedioate is C=C(C)C(=C)CC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-methyl-2-methylidenebut-3-enyl)propanedioate?
The InChIKey is DZEGUPUOVFLYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-6-16-12(14)11(13(15)17-7-2)8-10(5)9(3)4/h11H,3,5-8H2,1-2,4H3.
What are the key properties of diethyl 2-(3-methyl-2-methylidenebut-3-enyl)propanedioate?
diethyl 2-(3-methyl-2-methylidenebut-3-enyl)propanedioate has a molecular weight of 240.30 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-methyl-2-methylidenebut-3-enyl)propanedioate is sourced from PubChem (CID 13349178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).