diethyl 2-hex-1-en-3-ylpropanedioate

C13H22O4 — CID 10911711

IUPACdiethyl 2-hex-1-en-3-ylpropanedioate
SMILESC=CC(CCC)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-5-9-10(6-2)11(12(14)16-7-3)13(15)17-8-4/h6,10-11H,2,5,7-9H2,1,3-4H3
InChIKeyAXDGOBVRRHVBDT-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.33
Rot. Bonds8

About diethyl 2-hex-1-en-3-ylpropanedioate

diethyl 2-hex-1-en-3-ylpropanedioate (PubChem CID 10911711) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is diethyl 2-hex-1-en-3-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-hex-1-en-3-ylpropanedioate
PubChem CID10911711
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namediethyl 2-hex-1-en-3-ylpropanedioate
SMILESC=CC(CCC)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-5-9-10(6-2)11(12(14)16-7-3)13(15)17-8-4/h6,10-11H,2,5,7-9H2,1,3-4H3
InChIKeyAXDGOBVRRHVBDT-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
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-hex-1-en-3-ylpropanedioate?
The IUPAC name of diethyl 2-hex-1-en-3-ylpropanedioate (CID 10911711) is diethyl 2-hex-1-en-3-ylpropanedioate.
What is the SMILES notation for diethyl 2-hex-1-en-3-ylpropanedioate?
The canonical SMILES for diethyl 2-hex-1-en-3-ylpropanedioate is C=CC(CCC)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-hex-1-en-3-ylpropanedioate?
The InChIKey is AXDGOBVRRHVBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-9-10(6-2)11(12(14)16-7-3)13(15)17-8-4/h6,10-11H,2,5,7-9H2,1,3-4H3.
What are the key properties of diethyl 2-hex-1-en-3-ylpropanedioate?
diethyl 2-hex-1-en-3-ylpropanedioate has a molecular weight of 242.31 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hex-1-en-3-ylpropanedioate is sourced from PubChem (CID 10911711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).