diethyl 2-methyl-2-[(E)-pent-3-enyl]propanedioate

C13H22O4 — CID 134892444

IUPACdiethyl 2-methyl-2-[(E)-pent-3-enyl]propanedioate
SMILESC/C=C/CCC(C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-5-8-9-10-13(4,11(14)16-6-2)12(15)17-7-3/h5,8H,6-7,9-10H2,1-4H3/b8-5+
InChIKeyRFDSUNHIFVQLEN-VMPITWQZSA-N
MW242.31 g/mol
LogP2.48
Rot. Bonds7

About diethyl 2-methyl-2-[(E)-pent-3-enyl]propanedioate

diethyl 2-methyl-2-[(E)-pent-3-enyl]propanedioate (PubChem CID 134892444) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is diethyl 2-methyl-2-[(E)-pent-3-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-[(E)-pent-3-enyl]propanedioate
PubChem CID134892444
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namediethyl 2-methyl-2-[(E)-pent-3-enyl]propanedioate
SMILESC/C=C/CCC(C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-5-8-9-10-13(4,11(14)16-6-2)12(15)17-7-3/h5,8H,6-7,9-10H2,1-4H3/b8-5+
InChIKeyRFDSUNHIFVQLEN-VMPITWQZSA-N
XLogP2.48
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 ≤ 52.48
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-methyl-2-[(E)-pent-3-enyl]propanedioate?
The IUPAC name of diethyl 2-methyl-2-[(E)-pent-3-enyl]propanedioate (CID 134892444) is diethyl 2-methyl-2-[(E)-pent-3-enyl]propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-[(E)-pent-3-enyl]propanedioate?
The canonical SMILES for diethyl 2-methyl-2-[(E)-pent-3-enyl]propanedioate is C/C=C/CCC(C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-2-[(E)-pent-3-enyl]propanedioate?
The InChIKey is RFDSUNHIFVQLEN-VMPITWQZSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-8-9-10-13(4,11(14)16-6-2)12(15)17-7-3/h5,8H,6-7,9-10H2,1-4H3/b8-5+.
What are the key properties of diethyl 2-methyl-2-[(E)-pent-3-enyl]propanedioate?
diethyl 2-methyl-2-[(E)-pent-3-enyl]propanedioate has a molecular weight of 242.31 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-[(E)-pent-3-enyl]propanedioate is sourced from PubChem (CID 134892444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).