[(2E,4Z)-4,6-diacetyloxyhexa-2,4-dienyl] acetate

C12H16O6 — CID 101000206

IUPAC[(2E,4Z)-4,6-diacetyloxyhexa-2,4-dienyl] acetate
SMILESCC(=O)OC/C=C(/C=C/COC(C)=O)OC(C)=O
InChIInChI=1S/C12H16O6/c1-9(13)16-7-4-5-12(18-11(3)15)6-8-17-10(2)14/h4-6H,7-8H2,1-3H3/b5-4+,12-6-
InChIKeyCGGKJUQEKDIDHW-VULOCEMHSA-N
MW256.25 g/mol
LogP1.12
Rot. Bonds6

About [(2E,4Z)-4,6-diacetyloxyhexa-2,4-dienyl] acetate

[(2E,4Z)-4,6-diacetyloxyhexa-2,4-dienyl] acetate (PubChem CID 101000206) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is [(2E,4Z)-4,6-diacetyloxyhexa-2,4-dienyl] acetate.

Molecular Properties

Compound Name[(2E,4Z)-4,6-diacetyloxyhexa-2,4-dienyl] acetate
PubChem CID101000206
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name[(2E,4Z)-4,6-diacetyloxyhexa-2,4-dienyl] acetate
SMILESCC(=O)OC/C=C(/C=C/COC(C)=O)OC(C)=O
InChIInChI=1S/C12H16O6/c1-9(13)16-7-4-5-12(18-11(3)15)6-8-17-10(2)14/h4-6H,7-8H2,1-3H3/b5-4+,12-6-
InChIKeyCGGKJUQEKDIDHW-VULOCEMHSA-N
XLogP1.12
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,4Z)-4,6-diacetyloxyhexa-2,4-dienyl] acetate?
The IUPAC name of [(2E,4Z)-4,6-diacetyloxyhexa-2,4-dienyl] acetate (CID 101000206) is [(2E,4Z)-4,6-diacetyloxyhexa-2,4-dienyl] acetate.
What is the SMILES notation for [(2E,4Z)-4,6-diacetyloxyhexa-2,4-dienyl] acetate?
The canonical SMILES for [(2E,4Z)-4,6-diacetyloxyhexa-2,4-dienyl] acetate is CC(=O)OC/C=C(/C=C/COC(C)=O)OC(C)=O.
What is the InChIKey of [(2E,4Z)-4,6-diacetyloxyhexa-2,4-dienyl] acetate?
The InChIKey is CGGKJUQEKDIDHW-VULOCEMHSA-N. The full InChI is InChI=1S/C12H16O6/c1-9(13)16-7-4-5-12(18-11(3)15)6-8-17-10(2)14/h4-6H,7-8H2,1-3H3/b5-4+,12-6-.
What are the key properties of [(2E,4Z)-4,6-diacetyloxyhexa-2,4-dienyl] acetate?
[(2E,4Z)-4,6-diacetyloxyhexa-2,4-dienyl] acetate has a molecular weight of 256.25 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z)-4,6-diacetyloxyhexa-2,4-dienyl] acetate is sourced from PubChem (CID 101000206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).