5-O-[(E)-but-2-enyl] 1-O-ethyl pentanedioate

C11H18O4 — CID 91708034

IUPAC5-O-[(E)-but-2-enyl] 1-O-ethyl pentanedioate
SMILESC/C=C/COC(=O)CCCC(=O)OCC
InChIInChI=1S/C11H18O4/c1-3-5-9-15-11(13)8-6-7-10(12)14-4-2/h3,5H,4,6-9H2,1-2H3/b5-3+
InChIKeyIJTAMUYXLKCMNB-HWKANZROSA-N
MW214.26 g/mol
LogP1.84
Rot. Bonds7

About 5-O-[(E)-but-2-enyl] 1-O-ethyl pentanedioate

5-O-[(E)-but-2-enyl] 1-O-ethyl pentanedioate (PubChem CID 91708034) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 5-O-[(E)-but-2-enyl] 1-O-ethyl pentanedioate.

Molecular Properties

Compound Name5-O-[(E)-but-2-enyl] 1-O-ethyl pentanedioate
PubChem CID91708034
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name5-O-[(E)-but-2-enyl] 1-O-ethyl pentanedioate
SMILESC/C=C/COC(=O)CCCC(=O)OCC
InChIInChI=1S/C11H18O4/c1-3-5-9-15-11(13)8-6-7-10(12)14-4-2/h3,5H,4,6-9H2,1-2H3/b5-3+
InChIKeyIJTAMUYXLKCMNB-HWKANZROSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.84
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 5-O-[(E)-but-2-enyl] 1-O-ethyl pentanedioate?
The IUPAC name of 5-O-[(E)-but-2-enyl] 1-O-ethyl pentanedioate (CID 91708034) is 5-O-[(E)-but-2-enyl] 1-O-ethyl pentanedioate.
What is the SMILES notation for 5-O-[(E)-but-2-enyl] 1-O-ethyl pentanedioate?
The canonical SMILES for 5-O-[(E)-but-2-enyl] 1-O-ethyl pentanedioate is C/C=C/COC(=O)CCCC(=O)OCC.
What is the InChIKey of 5-O-[(E)-but-2-enyl] 1-O-ethyl pentanedioate?
The InChIKey is IJTAMUYXLKCMNB-HWKANZROSA-N. The full InChI is InChI=1S/C11H18O4/c1-3-5-9-15-11(13)8-6-7-10(12)14-4-2/h3,5H,4,6-9H2,1-2H3/b5-3+.
What are the key properties of 5-O-[(E)-but-2-enyl] 1-O-ethyl pentanedioate?
5-O-[(E)-but-2-enyl] 1-O-ethyl pentanedioate has a molecular weight of 214.26 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(E)-but-2-enyl] 1-O-ethyl pentanedioate is sourced from PubChem (CID 91708034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).