[(2E)-2-ethenylpenta-2,4-dienyl] 6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

C18H20O4 — CID 142933069

IUPAC[(2E)-2-ethenylpenta-2,4-dienyl] 6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESC=C/C=C(\C=C)COC(=O)c1ccc2c(c1C)OCCCO2
InChIInChI=1S/C18H20O4/c1-4-7-14(5-2)12-22-18(19)15-8-9-16-17(13(15)3)21-11-6-10-20-16/h4-5,7-9H,1-2,6,10-12H2,3H3/b14-7+
InChIKeyXWMRUKZATHFXTL-VGOFMYFVSA-N
MW300.35 g/mol
LogP3.61
Rot. Bonds5

About [(2E)-2-ethenylpenta-2,4-dienyl] 6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

[(2E)-2-ethenylpenta-2,4-dienyl] 6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (PubChem CID 142933069) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is [(2E)-2-ethenylpenta-2,4-dienyl] 6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.

Molecular Properties

Compound Name[(2E)-2-ethenylpenta-2,4-dienyl] 6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
PubChem CID142933069
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name[(2E)-2-ethenylpenta-2,4-dienyl] 6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESC=C/C=C(\C=C)COC(=O)c1ccc2c(c1C)OCCCO2
InChIInChI=1S/C18H20O4/c1-4-7-14(5-2)12-22-18(19)15-8-9-16-17(13(15)3)21-11-6-10-20-16/h4-5,7-9H,1-2,6,10-12H2,3H3/b14-7+
InChIKeyXWMRUKZATHFXTL-VGOFMYFVSA-N
XLogP3.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] 6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] 6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (CID 142933069) is [(2E)-2-ethenylpenta-2,4-dienyl] 6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.
What is the SMILES notation for [(2E)-2-ethenylpenta-2,4-dienyl] 6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The canonical SMILES for [(2E)-2-ethenylpenta-2,4-dienyl] 6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is C=C/C=C(\C=C)COC(=O)c1ccc2c(c1C)OCCCO2.
What is the InChIKey of [(2E)-2-ethenylpenta-2,4-dienyl] 6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The InChIKey is XWMRUKZATHFXTL-VGOFMYFVSA-N. The full InChI is InChI=1S/C18H20O4/c1-4-7-14(5-2)12-22-18(19)15-8-9-16-17(13(15)3)21-11-6-10-20-16/h4-5,7-9H,1-2,6,10-12H2,3H3/b14-7+.
What are the key properties of [(2E)-2-ethenylpenta-2,4-dienyl] 6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
[(2E)-2-ethenylpenta-2,4-dienyl] 6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate has a molecular weight of 300.35 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-ethenylpenta-2,4-dienyl] 6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is sourced from PubChem (CID 142933069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).