[(3Z,5E)-6-acetyloxy-1,8-dihydroxyocta-3,5-dien-3-yl] acetate

C12H18O6 — CID 146162100

IUPAC[(3Z,5E)-6-acetyloxy-1,8-dihydroxyocta-3,5-dien-3-yl] acetate
SMILESCC(=O)O/C(=C\C=C(/CCO)OC(C)=O)CCO
InChIInChI=1S/C12H18O6/c1-9(15)17-11(5-7-13)3-4-12(6-8-14)18-10(2)16/h3-4,13-14H,5-8H2,1-2H3/b11-3-,12-4+
InChIKeyMQVWSGIISLSDHZ-XPWJWFAVSA-N
MW258.27 g/mol
LogP0.65
Rot. Bonds7

About [(3Z,5E)-6-acetyloxy-1,8-dihydroxyocta-3,5-dien-3-yl] acetate

[(3Z,5E)-6-acetyloxy-1,8-dihydroxyocta-3,5-dien-3-yl] acetate (PubChem CID 146162100) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is [(3Z,5E)-6-acetyloxy-1,8-dihydroxyocta-3,5-dien-3-yl] acetate.

Molecular Properties

Compound Name[(3Z,5E)-6-acetyloxy-1,8-dihydroxyocta-3,5-dien-3-yl] acetate
PubChem CID146162100
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name[(3Z,5E)-6-acetyloxy-1,8-dihydroxyocta-3,5-dien-3-yl] acetate
SMILESCC(=O)O/C(=C\C=C(/CCO)OC(C)=O)CCO
InChIInChI=1S/C12H18O6/c1-9(15)17-11(5-7-13)3-4-12(6-8-14)18-10(2)16/h3-4,13-14H,5-8H2,1-2H3/b11-3-,12-4+
InChIKeyMQVWSGIISLSDHZ-XPWJWFAVSA-N
XLogP0.65
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 [(3Z,5E)-6-acetyloxy-1,8-dihydroxyocta-3,5-dien-3-yl] acetate?
The IUPAC name of [(3Z,5E)-6-acetyloxy-1,8-dihydroxyocta-3,5-dien-3-yl] acetate (CID 146162100) is [(3Z,5E)-6-acetyloxy-1,8-dihydroxyocta-3,5-dien-3-yl] acetate.
What is the SMILES notation for [(3Z,5E)-6-acetyloxy-1,8-dihydroxyocta-3,5-dien-3-yl] acetate?
The canonical SMILES for [(3Z,5E)-6-acetyloxy-1,8-dihydroxyocta-3,5-dien-3-yl] acetate is CC(=O)O/C(=C\C=C(/CCO)OC(C)=O)CCO.
What is the InChIKey of [(3Z,5E)-6-acetyloxy-1,8-dihydroxyocta-3,5-dien-3-yl] acetate?
The InChIKey is MQVWSGIISLSDHZ-XPWJWFAVSA-N. The full InChI is InChI=1S/C12H18O6/c1-9(15)17-11(5-7-13)3-4-12(6-8-14)18-10(2)16/h3-4,13-14H,5-8H2,1-2H3/b11-3-,12-4+.
What are the key properties of [(3Z,5E)-6-acetyloxy-1,8-dihydroxyocta-3,5-dien-3-yl] acetate?
[(3Z,5E)-6-acetyloxy-1,8-dihydroxyocta-3,5-dien-3-yl] acetate has a molecular weight of 258.27 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5E)-6-acetyloxy-1,8-dihydroxyocta-3,5-dien-3-yl] acetate is sourced from PubChem (CID 146162100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).