[(2E,4E)-6,7-dihydroxyhepta-2,4-dienyl] acetate

C9H14O4 — CID 162397170

IUPAC[(2E,4E)-6,7-dihydroxyhepta-2,4-dienyl] acetate
SMILESCC(=O)OC/C=C/C=C/C(O)CO
InChIInChI=1S/C9H14O4/c1-8(11)13-6-4-2-3-5-9(12)7-10/h2-5,9-10,12H,6-7H2,1H3/b4-2+,5-3+
InChIKeyDSJVOMZLHJXCEM-ZUVMSYQZSA-N
MW186.21 g/mol
LogP0.02
Rot. Bonds5

About [(2E,4E)-6,7-dihydroxyhepta-2,4-dienyl] acetate

[(2E,4E)-6,7-dihydroxyhepta-2,4-dienyl] acetate (PubChem CID 162397170) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is [(2E,4E)-6,7-dihydroxyhepta-2,4-dienyl] acetate.

Molecular Properties

Compound Name[(2E,4E)-6,7-dihydroxyhepta-2,4-dienyl] acetate
PubChem CID162397170
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name[(2E,4E)-6,7-dihydroxyhepta-2,4-dienyl] acetate
SMILESCC(=O)OC/C=C/C=C/C(O)CO
InChIInChI=1S/C9H14O4/c1-8(11)13-6-4-2-3-5-9(12)7-10/h2-5,9-10,12H,6-7H2,1H3/b4-2+,5-3+
InChIKeyDSJVOMZLHJXCEM-ZUVMSYQZSA-N
XLogP0.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.02
H-Bond Donors ≤ 52
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,4E)-6,7-dihydroxyhepta-2,4-dienyl] acetate?
The IUPAC name of [(2E,4E)-6,7-dihydroxyhepta-2,4-dienyl] acetate (CID 162397170) is [(2E,4E)-6,7-dihydroxyhepta-2,4-dienyl] acetate.
What is the SMILES notation for [(2E,4E)-6,7-dihydroxyhepta-2,4-dienyl] acetate?
The canonical SMILES for [(2E,4E)-6,7-dihydroxyhepta-2,4-dienyl] acetate is CC(=O)OC/C=C/C=C/C(O)CO.
What is the InChIKey of [(2E,4E)-6,7-dihydroxyhepta-2,4-dienyl] acetate?
The InChIKey is DSJVOMZLHJXCEM-ZUVMSYQZSA-N. The full InChI is InChI=1S/C9H14O4/c1-8(11)13-6-4-2-3-5-9(12)7-10/h2-5,9-10,12H,6-7H2,1H3/b4-2+,5-3+.
What are the key properties of [(2E,4E)-6,7-dihydroxyhepta-2,4-dienyl] acetate?
[(2E,4E)-6,7-dihydroxyhepta-2,4-dienyl] acetate has a molecular weight of 186.21 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-6,7-dihydroxyhepta-2,4-dienyl] acetate is sourced from PubChem (CID 162397170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).