5-buta-1,3-diynyl-2-ethynyl-1,3-dioxane

C10H8O2 — CID 140617899

IUPAC5-buta-1,3-diynyl-2-ethynyl-1,3-dioxane
SMILESC#CC#CC1COC(C#C)OC1
InChIInChI=1S/C10H8O2/c1-3-5-6-9-7-11-10(4-2)12-8-9/h1-2,9-10H,7-8H2
InChIKeyCBMAOGLGMCIAJM-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.25
Rot. Bonds

About 5-buta-1,3-diynyl-2-ethynyl-1,3-dioxane

5-buta-1,3-diynyl-2-ethynyl-1,3-dioxane (PubChem CID 140617899) has the molecular formula C10H8O2 and a molecular weight of 160.17 g/mol. Its IUPAC name is 5-buta-1,3-diynyl-2-ethynyl-1,3-dioxane.

Molecular Properties

Compound Name5-buta-1,3-diynyl-2-ethynyl-1,3-dioxane
PubChem CID140617899
Molecular FormulaC10H8O2
Molecular Weight160.17 g/mol
Exact Mass160.05
IUPAC Name5-buta-1,3-diynyl-2-ethynyl-1,3-dioxane
SMILESC#CC#CC1COC(C#C)OC1
InChIInChI=1S/C10H8O2/c1-3-5-6-9-7-11-10(4-2)12-8-9/h1-2,9-10H,7-8H2
InChIKeyCBMAOGLGMCIAJM-UHFFFAOYSA-N
XLogP0.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-buta-1,3-diynyl-1,3-dioxane
CID 140617891
2-ethynyl-5-propan-2-yl-1,3-dioxane
CID 89076528
1-hexa-1,3,5-triynyl-4-methylcyclohexane
CID 58711190
5-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiane
CID 89446131
nonacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189-pentanonacontayne
CID 123701595
hexatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne
CID 23590172
nonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89-pentatetracontayne
CID 58354334
buta-1,3-diynyl(hydrido)xenon
CID 102356018
4-ethynyl-2,2-bis(sulfanylidene)-1,3,2-dioxathiolane
CID 89445738
2,6-diethyl-4-ethynyloxane
CID 174183967
5-ethynyl-2-sulfanylideneoxadithiolane
CID 89445756
3-ethynyl-1-hydroxy-1-sulfanylidene-1λ5-phospholane
CID 89441927

Frequently Asked Questions

What is the IUPAC name of 5-buta-1,3-diynyl-2-ethynyl-1,3-dioxane?
The IUPAC name of 5-buta-1,3-diynyl-2-ethynyl-1,3-dioxane (CID 140617899) is 5-buta-1,3-diynyl-2-ethynyl-1,3-dioxane.
What is the SMILES notation for 5-buta-1,3-diynyl-2-ethynyl-1,3-dioxane?
The canonical SMILES for 5-buta-1,3-diynyl-2-ethynyl-1,3-dioxane is C#CC#CC1COC(C#C)OC1.
What is the InChIKey of 5-buta-1,3-diynyl-2-ethynyl-1,3-dioxane?
The InChIKey is CBMAOGLGMCIAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2/c1-3-5-6-9-7-11-10(4-2)12-8-9/h1-2,9-10H,7-8H2.
What are the key properties of 5-buta-1,3-diynyl-2-ethynyl-1,3-dioxane?
5-buta-1,3-diynyl-2-ethynyl-1,3-dioxane has a molecular weight of 160.17 g/mol, XLogP of 0.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-buta-1,3-diynyl-2-ethynyl-1,3-dioxane is sourced from PubChem (CID 140617899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).