5,5,6,6-tetraethoxyhex-3-yn-2-yl acetate

C16H28O6 — CID 42639013

IUPAC5,5,6,6-tetraethoxyhex-3-yn-2-yl acetate
SMILESCCOC(OCC)C(C#CC(C)OC(C)=O)(OCC)OCC
InChIInChI=1S/C16H28O6/c1-7-18-15(19-8-2)16(20-9-3,21-10-4)12-11-13(5)22-14(6)17/h13,15H,7-10H2,1-6H3
InChIKeyJKJNVGJJTBVLIV-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.11
Rot. Bonds10

About 5,5,6,6-tetraethoxyhex-3-yn-2-yl acetate

5,5,6,6-tetraethoxyhex-3-yn-2-yl acetate (PubChem CID 42639013) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is 5,5,6,6-tetraethoxyhex-3-yn-2-yl acetate.

Molecular Properties

Compound Name5,5,6,6-tetraethoxyhex-3-yn-2-yl acetate
PubChem CID42639013
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Name5,5,6,6-tetraethoxyhex-3-yn-2-yl acetate
SMILESCCOC(OCC)C(C#CC(C)OC(C)=O)(OCC)OCC
InChIInChI=1S/C16H28O6/c1-7-18-15(19-8-2)16(20-9-3,21-10-4)12-11-13(5)22-14(6)17/h13,15H,7-10H2,1-6H3
InChIKeyJKJNVGJJTBVLIV-UHFFFAOYSA-N
XLogP2.11
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-5-oxohex-3-yn-2-yl] acetate
CID 11804973
(3-ethoxy-3-methoxypentan-2-yl) acetate
CID 157372291
bis(1,2,2,2-tetraethoxyethyl) pentanedioate
CID 141440547
1-(2-ethoxyethoxy)ethyl acetate
CID 18790900
3,3-dimethylpentan-2-yl acetate
CID 55253134
propane;propan-2-yl acetate
CID 23325886
[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] acetate
CID 87499609
(2-ethoxy-3-methylbutan-2-yl) acetate
CID 141070948
[3-methyl-3-(methylamino)pentan-2-yl] 2-methylprop-2-enoate
CID 91213887
1-silylpropyl acetate
CID 173180610
1,1,1-trihydroxypropan-2-yl acetate
CID 141411678
1-hydroxypropyl acetate
CID 21275092

Frequently Asked Questions

What is the IUPAC name of 5,5,6,6-tetraethoxyhex-3-yn-2-yl acetate?
The IUPAC name of 5,5,6,6-tetraethoxyhex-3-yn-2-yl acetate (CID 42639013) is 5,5,6,6-tetraethoxyhex-3-yn-2-yl acetate.
What is the SMILES notation for 5,5,6,6-tetraethoxyhex-3-yn-2-yl acetate?
The canonical SMILES for 5,5,6,6-tetraethoxyhex-3-yn-2-yl acetate is CCOC(OCC)C(C#CC(C)OC(C)=O)(OCC)OCC.
What is the InChIKey of 5,5,6,6-tetraethoxyhex-3-yn-2-yl acetate?
The InChIKey is JKJNVGJJTBVLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6/c1-7-18-15(19-8-2)16(20-9-3,21-10-4)12-11-13(5)22-14(6)17/h13,15H,7-10H2,1-6H3.
What are the key properties of 5,5,6,6-tetraethoxyhex-3-yn-2-yl acetate?
5,5,6,6-tetraethoxyhex-3-yn-2-yl acetate has a molecular weight of 316.39 g/mol, XLogP of 2.11, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6-tetraethoxyhex-3-yn-2-yl acetate is sourced from PubChem (CID 42639013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).