diethyl 2-methyl-3-[(E)-prop-1-enyl]butanedioate

C12H20O4 — CID 14241582

IUPACdiethyl 2-methyl-3-[(E)-prop-1-enyl]butanedioate
SMILESC/C=C/C(C(=O)OCC)C(C)C(=O)OCC
InChIInChI=1S/C12H20O4/c1-5-8-10(12(14)16-7-3)9(4)11(13)15-6-2/h5,8-10H,6-7H2,1-4H3/b8-5+
InChIKeyDYWZYECLYONFBT-VMPITWQZSA-N
MW228.29 g/mol
LogP1.94
Rot. Bonds6

About diethyl 2-methyl-3-[(E)-prop-1-enyl]butanedioate

diethyl 2-methyl-3-[(E)-prop-1-enyl]butanedioate (PubChem CID 14241582) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is diethyl 2-methyl-3-[(E)-prop-1-enyl]butanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-3-[(E)-prop-1-enyl]butanedioate
PubChem CID14241582
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namediethyl 2-methyl-3-[(E)-prop-1-enyl]butanedioate
SMILESC/C=C/C(C(=O)OCC)C(C)C(=O)OCC
InChIInChI=1S/C12H20O4/c1-5-8-10(12(14)16-7-3)9(4)11(13)15-6-2/h5,8-10H,6-7H2,1-4H3/b8-5+
InChIKeyDYWZYECLYONFBT-VMPITWQZSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-3-[(E)-prop-1-enyl]butanedioate?
The IUPAC name of diethyl 2-methyl-3-[(E)-prop-1-enyl]butanedioate (CID 14241582) is diethyl 2-methyl-3-[(E)-prop-1-enyl]butanedioate.
What is the SMILES notation for diethyl 2-methyl-3-[(E)-prop-1-enyl]butanedioate?
The canonical SMILES for diethyl 2-methyl-3-[(E)-prop-1-enyl]butanedioate is C/C=C/C(C(=O)OCC)C(C)C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-3-[(E)-prop-1-enyl]butanedioate?
The InChIKey is DYWZYECLYONFBT-VMPITWQZSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-8-10(12(14)16-7-3)9(4)11(13)15-6-2/h5,8-10H,6-7H2,1-4H3/b8-5+.
What are the key properties of diethyl 2-methyl-3-[(E)-prop-1-enyl]butanedioate?
diethyl 2-methyl-3-[(E)-prop-1-enyl]butanedioate has a molecular weight of 228.29 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-3-[(E)-prop-1-enyl]butanedioate is sourced from PubChem (CID 14241582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).