5-O-(2-ethylhexyl) 1-O-[(E)-hex-2-enyl] pentanedioate

C19H34O4 — CID 91706063

IUPAC5-O-(2-ethylhexyl) 1-O-[(E)-hex-2-enyl] pentanedioate
SMILESCCC/C=C/COC(=O)CCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C19H34O4/c1-4-7-9-10-15-22-18(20)13-11-14-19(21)23-16-17(6-3)12-8-5-2/h9-10,17H,4-8,11-16H2,1-3H3/b10-9+
InChIKeyAQMLGTTVAJUZJK-MDZDMXLPSA-N
MW326.48 g/mol
LogP4.82
Rot. Bonds14

About 5-O-(2-ethylhexyl) 1-O-[(E)-hex-2-enyl] pentanedioate

5-O-(2-ethylhexyl) 1-O-[(E)-hex-2-enyl] pentanedioate (PubChem CID 91706063) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 5-O-(2-ethylhexyl) 1-O-[(E)-hex-2-enyl] pentanedioate.

Molecular Properties

Compound Name5-O-(2-ethylhexyl) 1-O-[(E)-hex-2-enyl] pentanedioate
PubChem CID91706063
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name5-O-(2-ethylhexyl) 1-O-[(E)-hex-2-enyl] pentanedioate
SMILESCCC/C=C/COC(=O)CCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C19H34O4/c1-4-7-9-10-15-22-18(20)13-11-14-19(21)23-16-17(6-3)12-8-5-2/h9-10,17H,4-8,11-16H2,1-3H3/b10-9+
InChIKeyAQMLGTTVAJUZJK-MDZDMXLPSA-N
XLogP4.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.82
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-(2-ethylhexyl) 1-O-[(E)-hex-2-enyl] pentanedioate?
The IUPAC name of 5-O-(2-ethylhexyl) 1-O-[(E)-hex-2-enyl] pentanedioate (CID 91706063) is 5-O-(2-ethylhexyl) 1-O-[(E)-hex-2-enyl] pentanedioate.
What is the SMILES notation for 5-O-(2-ethylhexyl) 1-O-[(E)-hex-2-enyl] pentanedioate?
The canonical SMILES for 5-O-(2-ethylhexyl) 1-O-[(E)-hex-2-enyl] pentanedioate is CCC/C=C/COC(=O)CCCC(=O)OCC(CC)CCCC.
What is the InChIKey of 5-O-(2-ethylhexyl) 1-O-[(E)-hex-2-enyl] pentanedioate?
The InChIKey is AQMLGTTVAJUZJK-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H34O4/c1-4-7-9-10-15-22-18(20)13-11-14-19(21)23-16-17(6-3)12-8-5-2/h9-10,17H,4-8,11-16H2,1-3H3/b10-9+.
What are the key properties of 5-O-(2-ethylhexyl) 1-O-[(E)-hex-2-enyl] pentanedioate?
5-O-(2-ethylhexyl) 1-O-[(E)-hex-2-enyl] pentanedioate has a molecular weight of 326.48 g/mol, XLogP of 4.82, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-ethylhexyl) 1-O-[(E)-hex-2-enyl] pentanedioate is sourced from PubChem (CID 91706063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).