diethyl 2-[(E)-hex-4-enyl]propanedioate

C13H22O4 — CID 10933666

IUPACdiethyl 2-[(E)-hex-4-enyl]propanedioate
SMILESC/C=C/CCCC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-4-7-8-9-10-11(12(14)16-5-2)13(15)17-6-3/h4,7,11H,5-6,8-10H2,1-3H3/b7-4+
InChIKeyJCRXKPPOUPLGOS-QPJJXVBHSA-N
MW242.31 g/mol
LogP2.48
Rot. Bonds8

About diethyl 2-[(E)-hex-4-enyl]propanedioate

diethyl 2-[(E)-hex-4-enyl]propanedioate (PubChem CID 10933666) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is diethyl 2-[(E)-hex-4-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-hex-4-enyl]propanedioate
PubChem CID10933666
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namediethyl 2-[(E)-hex-4-enyl]propanedioate
SMILESC/C=C/CCCC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-4-7-8-9-10-11(12(14)16-5-2)13(15)17-6-3/h4,7,11H,5-6,8-10H2,1-3H3/b7-4+
InChIKeyJCRXKPPOUPLGOS-QPJJXVBHSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(E)-hex-4-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E)-hex-4-enyl]propanedioate (CID 10933666) is diethyl 2-[(E)-hex-4-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-hex-4-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-hex-4-enyl]propanedioate is C/C=C/CCCC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-hex-4-enyl]propanedioate?
The InChIKey is JCRXKPPOUPLGOS-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-7-8-9-10-11(12(14)16-5-2)13(15)17-6-3/h4,7,11H,5-6,8-10H2,1-3H3/b7-4+.
What are the key properties of diethyl 2-[(E)-hex-4-enyl]propanedioate?
diethyl 2-[(E)-hex-4-enyl]propanedioate has a molecular weight of 242.31 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-hex-4-enyl]propanedioate is sourced from PubChem (CID 10933666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).