[(Z)-8-acetyloxyoct-4-en-2,6-diynyl] acetate

C12H12O4 — CID 100932596

IUPAC[(Z)-8-acetyloxyoct-4-en-2,6-diynyl] acetate
SMILESCC(=O)OCC#C/C=C\C#CCOC(C)=O
InChIInChI=1S/C12H12O4/c1-11(13)15-9-7-5-3-4-6-8-10-16-12(2)14/h3-4H,9-10H2,1-2H3/b4-3-
InChIKeyILKPVIGGIHPOIZ-ARJAWSKDSA-N
MW220.22 g/mol
LogP0.68
Rot. Bonds2

About [(Z)-8-acetyloxyoct-4-en-2,6-diynyl] acetate

[(Z)-8-acetyloxyoct-4-en-2,6-diynyl] acetate (PubChem CID 100932596) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is [(Z)-8-acetyloxyoct-4-en-2,6-diynyl] acetate.

Molecular Properties

Compound Name[(Z)-8-acetyloxyoct-4-en-2,6-diynyl] acetate
PubChem CID100932596
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name[(Z)-8-acetyloxyoct-4-en-2,6-diynyl] acetate
SMILESCC(=O)OCC#C/C=C\C#CCOC(C)=O
InChIInChI=1S/C12H12O4/c1-11(13)15-9-7-5-3-4-6-8-10-16-12(2)14/h3-4H,9-10H2,1-2H3/b4-3-
InChIKeyILKPVIGGIHPOIZ-ARJAWSKDSA-N
XLogP0.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-acetyloxyocta-2,6-diynyl acetate
CID 12635233
pent-2-ynyl acetate
CID 11062392
[(5E,7E)-12-acetyloxydodeca-5,7-dien-3,9-diynyl] acetate
CID 139252459
5-acetyloxypent-3-ynyl acetate
CID 58361952
butane-2,3-dione;5-oxohex-2-ynyl acetate
CID 5314359
prop-2-ynyl acetate
CID 101079609
3-[2,3,6-tris(acetyloxymethyl)-4,5-bis(3-acetyloxyprop-1-ynyl)phenyl]prop-2-ynyl acetate
CID 101160732
pentadec-13-en-11-ynyl acetate
CID 154077168
dodec-10-en-8-ynyl acetate
CID 154077171
3-(1-hydroxycyclopentyl)prop-2-ynyl acetate
CID 102086962
5-trimethylsilylhept-6-en-2-ynyl acetate
CID 10864132
6-acetyloxyhex-4-yne-1-sulfonic acid
CID 5114331

Frequently Asked Questions

What is the IUPAC name of [(Z)-8-acetyloxyoct-4-en-2,6-diynyl] acetate?
The IUPAC name of [(Z)-8-acetyloxyoct-4-en-2,6-diynyl] acetate (CID 100932596) is [(Z)-8-acetyloxyoct-4-en-2,6-diynyl] acetate.
What is the SMILES notation for [(Z)-8-acetyloxyoct-4-en-2,6-diynyl] acetate?
The canonical SMILES for [(Z)-8-acetyloxyoct-4-en-2,6-diynyl] acetate is CC(=O)OCC#C/C=C\C#CCOC(C)=O.
What is the InChIKey of [(Z)-8-acetyloxyoct-4-en-2,6-diynyl] acetate?
The InChIKey is ILKPVIGGIHPOIZ-ARJAWSKDSA-N. The full InChI is InChI=1S/C12H12O4/c1-11(13)15-9-7-5-3-4-6-8-10-16-12(2)14/h3-4H,9-10H2,1-2H3/b4-3-.
What are the key properties of [(Z)-8-acetyloxyoct-4-en-2,6-diynyl] acetate?
[(Z)-8-acetyloxyoct-4-en-2,6-diynyl] acetate has a molecular weight of 220.22 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-8-acetyloxyoct-4-en-2,6-diynyl] acetate is sourced from PubChem (CID 100932596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).