diethyl 2-(2-methylpropyl)-3-propan-2-ylidenebutanedioate

C15H26O4 — CID 89048831

IUPACdiethyl 2-(2-methylpropyl)-3-propan-2-ylidenebutanedioate
SMILESCCOC(=O)C(=C(C)C)C(CC(C)C)C(=O)OCC
InChIInChI=1S/C15H26O4/c1-7-18-14(16)12(9-10(3)4)13(11(5)6)15(17)19-8-2/h10,12H,7-9H2,1-6H3
InChIKeyZHWWGJWMGANEAB-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.11
Rot. Bonds7

About diethyl 2-(2-methylpropyl)-3-propan-2-ylidenebutanedioate

diethyl 2-(2-methylpropyl)-3-propan-2-ylidenebutanedioate (PubChem CID 89048831) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is diethyl 2-(2-methylpropyl)-3-propan-2-ylidenebutanedioate.

Molecular Properties

Compound Namediethyl 2-(2-methylpropyl)-3-propan-2-ylidenebutanedioate
PubChem CID89048831
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Namediethyl 2-(2-methylpropyl)-3-propan-2-ylidenebutanedioate
SMILESCCOC(=O)C(=C(C)C)C(CC(C)C)C(=O)OCC
InChIInChI=1S/C15H26O4/c1-7-18-14(16)12(9-10(3)4)13(11(5)6)15(17)19-8-2/h10,12H,7-9H2,1-6H3
InChIKeyZHWWGJWMGANEAB-UHFFFAOYSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-methylpropyl)-3-oxopentanoate
CID 141086544
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
ethyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CID 11658447
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
diethyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate
CID 11096459
1-bromo-2-methylpropane;ethyl 2-acetyl-4-methylpentanoate;ethyl 3-oxobutanoate
CID 159932968
[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]azanium
CID 6994014
methyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylpentanoate
CID 2914892
methyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylpentanoate
CID 2166224
ethyl 4-methyl-3-oxo-2-propan-2-ylidenepentanoate
CID 177307724
ethyl (2S)-2-(aminomethyl)-4-methylpentanoate
CID 94397761
ethyl 2-(aminomethyl)-4-methylpentanoate
CID 16641205

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-methylpropyl)-3-propan-2-ylidenebutanedioate?
The IUPAC name of diethyl 2-(2-methylpropyl)-3-propan-2-ylidenebutanedioate (CID 89048831) is diethyl 2-(2-methylpropyl)-3-propan-2-ylidenebutanedioate.
What is the SMILES notation for diethyl 2-(2-methylpropyl)-3-propan-2-ylidenebutanedioate?
The canonical SMILES for diethyl 2-(2-methylpropyl)-3-propan-2-ylidenebutanedioate is CCOC(=O)C(=C(C)C)C(CC(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-methylpropyl)-3-propan-2-ylidenebutanedioate?
The InChIKey is ZHWWGJWMGANEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-7-18-14(16)12(9-10(3)4)13(11(5)6)15(17)19-8-2/h10,12H,7-9H2,1-6H3.
What are the key properties of diethyl 2-(2-methylpropyl)-3-propan-2-ylidenebutanedioate?
diethyl 2-(2-methylpropyl)-3-propan-2-ylidenebutanedioate has a molecular weight of 270.37 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methylpropyl)-3-propan-2-ylidenebutanedioate is sourced from PubChem (CID 89048831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).