[(3E,5E)-4,5-diacetyl-8-acetyloxyocta-3,5-dienyl] acetate

C16H22O6 — CID 135006269

IUPAC[(3E,5E)-4,5-diacetyl-8-acetyloxyocta-3,5-dienyl] acetate
SMILESCC(=O)OCC/C=C(C(C)=O)\C(=C/CCOC(C)=O)C(C)=O
InChIInChI=1S/C16H22O6/c1-11(17)15(7-5-9-21-13(3)19)16(12(2)18)8-6-10-22-14(4)20/h7-8H,5-6,9-10H2,1-4H3/b15-7-,16-8-
InChIKeyXHSFLGHJQZWDOW-DUGOVBPYSA-N
MW310.35 g/mol
LogP1.92
Rot. Bonds9

About [(3E,5E)-4,5-diacetyl-8-acetyloxyocta-3,5-dienyl] acetate

[(3E,5E)-4,5-diacetyl-8-acetyloxyocta-3,5-dienyl] acetate (PubChem CID 135006269) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is [(3E,5E)-4,5-diacetyl-8-acetyloxyocta-3,5-dienyl] acetate.

Molecular Properties

Compound Name[(3E,5E)-4,5-diacetyl-8-acetyloxyocta-3,5-dienyl] acetate
PubChem CID135006269
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name[(3E,5E)-4,5-diacetyl-8-acetyloxyocta-3,5-dienyl] acetate
SMILESCC(=O)OCC/C=C(C(C)=O)\C(=C/CCOC(C)=O)C(C)=O
InChIInChI=1S/C16H22O6/c1-11(17)15(7-5-9-21-13(3)19)16(12(2)18)8-6-10-22-14(4)20/h7-8H,5-6,9-10H2,1-4H3/b15-7-,16-8-
InChIKeyXHSFLGHJQZWDOW-DUGOVBPYSA-N
XLogP1.92
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(3E,5E)-4-methyl-7-oxoocta-3,5-dienyl] acetate
CID 11790129
[(E)-5-acetyloxy-4-methylpent-3-enyl] acetate
CID 11310159
2-acetyloxyethyl 5-acetyloxy-2-methylpent-2-enoate
CID 157306081
(E)-5-acetyloxypent-2-enoic acid
CID 19026157
pent-3-enyl acetate
CID 54089070
sodium;hydride;3-oxopropyl acetate
CID 173250842
hex-5-enyl acetate
CID 537536
2-acetyloxyethyl acetate;buta-1,3-diene
CID 87510767
propyl acetate;yttrium
CID 147207265
pentadec-14-enyl acetate
CID 87443745
nonadec-18-enyl acetate
CID 87443633
acetic acid;[(Z)-hex-3-enyl] acetate
CID 87304527

Frequently Asked Questions

What is the IUPAC name of [(3E,5E)-4,5-diacetyl-8-acetyloxyocta-3,5-dienyl] acetate?
The IUPAC name of [(3E,5E)-4,5-diacetyl-8-acetyloxyocta-3,5-dienyl] acetate (CID 135006269) is [(3E,5E)-4,5-diacetyl-8-acetyloxyocta-3,5-dienyl] acetate.
What is the SMILES notation for [(3E,5E)-4,5-diacetyl-8-acetyloxyocta-3,5-dienyl] acetate?
The canonical SMILES for [(3E,5E)-4,5-diacetyl-8-acetyloxyocta-3,5-dienyl] acetate is CC(=O)OCC/C=C(C(C)=O)\C(=C/CCOC(C)=O)C(C)=O.
What is the InChIKey of [(3E,5E)-4,5-diacetyl-8-acetyloxyocta-3,5-dienyl] acetate?
The InChIKey is XHSFLGHJQZWDOW-DUGOVBPYSA-N. The full InChI is InChI=1S/C16H22O6/c1-11(17)15(7-5-9-21-13(3)19)16(12(2)18)8-6-10-22-14(4)20/h7-8H,5-6,9-10H2,1-4H3/b15-7-,16-8-.
What are the key properties of [(3E,5E)-4,5-diacetyl-8-acetyloxyocta-3,5-dienyl] acetate?
[(3E,5E)-4,5-diacetyl-8-acetyloxyocta-3,5-dienyl] acetate has a molecular weight of 310.35 g/mol, XLogP of 1.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5E)-4,5-diacetyl-8-acetyloxyocta-3,5-dienyl] acetate is sourced from PubChem (CID 135006269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).