8-acetyloxyocta-2,6-diynyl acetate

C12H14O4 — CID 12635233

IUPAC8-acetyloxyocta-2,6-diynyl acetate
SMILESCC(=O)OCC#CCCC#CCOC(C)=O
InChIInChI=1S/C12H14O4/c1-11(13)15-9-7-5-3-4-6-8-10-16-12(2)14/h3-4,9-10H2,1-2H3
InChIKeyZGDBLULGKNJWNT-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.90
Rot. Bonds3

About 8-acetyloxyocta-2,6-diynyl acetate

8-acetyloxyocta-2,6-diynyl acetate (PubChem CID 12635233) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 8-acetyloxyocta-2,6-diynyl acetate.

Molecular Properties

Compound Name8-acetyloxyocta-2,6-diynyl acetate
PubChem CID12635233
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name8-acetyloxyocta-2,6-diynyl acetate
SMILESCC(=O)OCC#CCCC#CCOC(C)=O
InChIInChI=1S/C12H14O4/c1-11(13)15-9-7-5-3-4-6-8-10-16-12(2)14/h3-4,9-10H2,1-2H3
InChIKeyZGDBLULGKNJWNT-UHFFFAOYSA-N
XLogP0.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-acetyloxypent-3-ynyl acetate
CID 58361952
pent-2-ynyl acetate
CID 11062392
6-acetyloxyhex-4-yne-1-sulfonic acid
CID 5114331
butane-2,3-dione;5-oxohex-2-ynyl acetate
CID 5314359
[(Z)-8-acetyloxyoct-4-en-2,6-diynyl] acetate
CID 100932596
prop-2-ynyl acetate
CID 101079609
4-imidazolidin-1-ylbut-2-ynyl acetate
CID 68961381
hex-3-ynyl acetate
CID 11622344
acetyloxymethyl acetate;azane
CID 172795061
3-(1-hydroxycyclopentyl)prop-2-ynyl acetate
CID 102086962
5-trimethylsilylhept-6-en-2-ynyl acetate
CID 10864132
acetic acid;acetyloxymethyl acetate
CID 175421869

Frequently Asked Questions

What is the IUPAC name of 8-acetyloxyocta-2,6-diynyl acetate?
The IUPAC name of 8-acetyloxyocta-2,6-diynyl acetate (CID 12635233) is 8-acetyloxyocta-2,6-diynyl acetate.
What is the SMILES notation for 8-acetyloxyocta-2,6-diynyl acetate?
The canonical SMILES for 8-acetyloxyocta-2,6-diynyl acetate is CC(=O)OCC#CCCC#CCOC(C)=O.
What is the InChIKey of 8-acetyloxyocta-2,6-diynyl acetate?
The InChIKey is ZGDBLULGKNJWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-11(13)15-9-7-5-3-4-6-8-10-16-12(2)14/h3-4,9-10H2,1-2H3.
What are the key properties of 8-acetyloxyocta-2,6-diynyl acetate?
8-acetyloxyocta-2,6-diynyl acetate has a molecular weight of 222.24 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyloxyocta-2,6-diynyl acetate is sourced from PubChem (CID 12635233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).