1-O-ethyl 5-O-hexa-1,5-dien-3-yl pentanedioate

C13H20O4 — CID 91718099

IUPAC1-O-ethyl 5-O-hexa-1,5-dien-3-yl pentanedioate
SMILESC=CCC(C=C)OC(=O)CCCC(=O)OCC
InChIInChI=1S/C13H20O4/c1-4-8-11(5-2)17-13(15)10-7-9-12(14)16-6-3/h4-5,11H,1-2,6-10H2,3H3
InChIKeyJSIQLTYBHIMNNN-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.39
Rot. Bonds9

About 1-O-ethyl 5-O-hexa-1,5-dien-3-yl pentanedioate

1-O-ethyl 5-O-hexa-1,5-dien-3-yl pentanedioate (PubChem CID 91718099) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-O-ethyl 5-O-hexa-1,5-dien-3-yl pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-hexa-1,5-dien-3-yl pentanedioate
PubChem CID91718099
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name1-O-ethyl 5-O-hexa-1,5-dien-3-yl pentanedioate
SMILESC=CCC(C=C)OC(=O)CCCC(=O)OCC
InChIInChI=1S/C13H20O4/c1-4-8-11(5-2)17-13(15)10-7-9-12(14)16-6-3/h4-5,11H,1-2,6-10H2,3H3
InChIKeyJSIQLTYBHIMNNN-UHFFFAOYSA-N
XLogP2.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.39
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 1-O-ethyl 5-O-hexa-1,5-dien-3-yl pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-hexa-1,5-dien-3-yl pentanedioate (CID 91718099) is 1-O-ethyl 5-O-hexa-1,5-dien-3-yl pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-hexa-1,5-dien-3-yl pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-hexa-1,5-dien-3-yl pentanedioate is C=CCC(C=C)OC(=O)CCCC(=O)OCC.
What is the InChIKey of 1-O-ethyl 5-O-hexa-1,5-dien-3-yl pentanedioate?
The InChIKey is JSIQLTYBHIMNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-8-11(5-2)17-13(15)10-7-9-12(14)16-6-3/h4-5,11H,1-2,6-10H2,3H3.
What are the key properties of 1-O-ethyl 5-O-hexa-1,5-dien-3-yl pentanedioate?
1-O-ethyl 5-O-hexa-1,5-dien-3-yl pentanedioate has a molecular weight of 240.30 g/mol, XLogP of 2.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-hexa-1,5-dien-3-yl pentanedioate is sourced from PubChem (CID 91718099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).