diethyl 2-(4-methylpent-4-en-2-yl)propanedioate

C13H22O4 — CID 154711024

IUPACdiethyl 2-(4-methylpent-4-en-2-yl)propanedioate
SMILESC=C(C)CC(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-6-16-12(14)11(13(15)17-7-2)10(5)8-9(3)4/h10-11H,3,6-8H2,1-2,4-5H3
InChIKeyZKTKOSMPLLYNFX-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.33
Rot. Bonds7

About diethyl 2-(4-methylpent-4-en-2-yl)propanedioate

diethyl 2-(4-methylpent-4-en-2-yl)propanedioate (PubChem CID 154711024) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is diethyl 2-(4-methylpent-4-en-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-methylpent-4-en-2-yl)propanedioate
PubChem CID154711024
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namediethyl 2-(4-methylpent-4-en-2-yl)propanedioate
SMILESC=C(C)CC(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-6-16-12(14)11(13(15)17-7-2)10(5)8-9(3)4/h10-11H,3,6-8H2,1-2,4-5H3
InChIKeyZKTKOSMPLLYNFX-UHFFFAOYSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-methylpent-4-en-2-yl)propanedioate?
The IUPAC name of diethyl 2-(4-methylpent-4-en-2-yl)propanedioate (CID 154711024) is diethyl 2-(4-methylpent-4-en-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(4-methylpent-4-en-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(4-methylpent-4-en-2-yl)propanedioate is C=C(C)CC(C)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(4-methylpent-4-en-2-yl)propanedioate?
The InChIKey is ZKTKOSMPLLYNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-6-16-12(14)11(13(15)17-7-2)10(5)8-9(3)4/h10-11H,3,6-8H2,1-2,4-5H3.
What are the key properties of diethyl 2-(4-methylpent-4-en-2-yl)propanedioate?
diethyl 2-(4-methylpent-4-en-2-yl)propanedioate has a molecular weight of 242.31 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-methylpent-4-en-2-yl)propanedioate is sourced from PubChem (CID 154711024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).