diethyl 2-cyclopenta-2,4-dien-1-yl-2-methylpropanedioate

C13H18O4 — CID 101130490

IUPACdiethyl 2-cyclopenta-2,4-dien-1-yl-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C1C=CC=C1
InChIInChI=1S/C13H18O4/c1-4-16-11(14)13(3,12(15)17-5-2)10-8-6-7-9-10/h6-10H,4-5H2,1-3H3
InChIKeyJRJYDIGFTBBNHU-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.86
Rot. Bonds5

About diethyl 2-cyclopenta-2,4-dien-1-yl-2-methylpropanedioate

diethyl 2-cyclopenta-2,4-dien-1-yl-2-methylpropanedioate (PubChem CID 101130490) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is diethyl 2-cyclopenta-2,4-dien-1-yl-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-cyclopenta-2,4-dien-1-yl-2-methylpropanedioate
PubChem CID101130490
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namediethyl 2-cyclopenta-2,4-dien-1-yl-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C1C=CC=C1
InChIInChI=1S/C13H18O4/c1-4-16-11(14)13(3,12(15)17-5-2)10-8-6-7-9-10/h6-10H,4-5H2,1-3H3
InChIKeyJRJYDIGFTBBNHU-UHFFFAOYSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl (2S)-2-hydroxy-2-(2H-thiopyran-2-yl)propanoate
CID 102178671
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 2-dimethylbismuthanyl-2-methylpropanoate
CID 87372616
3-O-tert-butyl 1-O-ethyl 2-bromo-2-methylpropanedioate
CID 21329498
2-cyclopentyl-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973903
diethyl 2,2-ditert-butylpropanedioate
CID 141391919
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276
ethyl 2,2,5,5-tetramethyl-4-oxohexanoate
CID 88882076
ethyl 2-fluoro-2-methylpentanoate
CID 157367290
ethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate
CID 14848524
ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate
CID 101364312

Frequently Asked Questions

What is the IUPAC name of diethyl 2-cyclopenta-2,4-dien-1-yl-2-methylpropanedioate?
The IUPAC name of diethyl 2-cyclopenta-2,4-dien-1-yl-2-methylpropanedioate (CID 101130490) is diethyl 2-cyclopenta-2,4-dien-1-yl-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-cyclopenta-2,4-dien-1-yl-2-methylpropanedioate?
The canonical SMILES for diethyl 2-cyclopenta-2,4-dien-1-yl-2-methylpropanedioate is CCOC(=O)C(C)(C(=O)OCC)C1C=CC=C1.
What is the InChIKey of diethyl 2-cyclopenta-2,4-dien-1-yl-2-methylpropanedioate?
The InChIKey is JRJYDIGFTBBNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-16-11(14)13(3,12(15)17-5-2)10-8-6-7-9-10/h6-10H,4-5H2,1-3H3.
What are the key properties of diethyl 2-cyclopenta-2,4-dien-1-yl-2-methylpropanedioate?
diethyl 2-cyclopenta-2,4-dien-1-yl-2-methylpropanedioate has a molecular weight of 238.28 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-cyclopenta-2,4-dien-1-yl-2-methylpropanedioate is sourced from PubChem (CID 101130490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).