1-ethynyl-1-ethynylperoxycyclohexane

C10H12O2 — CID 141487358

IUPAC1-ethynyl-1-ethynylperoxycyclohexane
SMILESC#COOC1(C#C)CCCCC1
InChIInChI=1S/C10H12O2/c1-3-10(12-11-4-2)8-6-5-7-9-10/h1-2H,5-9H2
InChIKeyGOZRVCWLEWXFPL-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.86
Rot. Bonds2

About 1-ethynyl-1-ethynylperoxycyclohexane

1-ethynyl-1-ethynylperoxycyclohexane (PubChem CID 141487358) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 1-ethynyl-1-ethynylperoxycyclohexane.

Molecular Properties

Compound Name1-ethynyl-1-ethynylperoxycyclohexane
PubChem CID141487358
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name1-ethynyl-1-ethynylperoxycyclohexane
SMILESC#COOC1(C#C)CCCCC1
InChIInChI=1S/C10H12O2/c1-3-10(12-11-4-2)8-6-5-7-9-10/h1-2H,5-9H2
InChIKeyGOZRVCWLEWXFPL-UHFFFAOYSA-N
XLogP1.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-Ethynylcyclohexanol
CID 6525
1-Ethynyl-1-methoxycyclohexane
CID 565190
1-Octa-1,3,5,7-tetraynylcyclohexan-1-ol
CID 468581
1-Buta-1,3-diynylcyclohexan-1-ol
CID 12590159
1-Ethynylcyclohexane-1-peroxol
CID 19038696
(1-Ethynylcyclohexyl) hydrogen sulfite
CID 87854716
1-Ethynylcyclohexan-1-ol;hydrate
CID 141387196
1-Ethynylcyclohexan-1-ol;iron(2+);oxygen(2-)
CID 162006105
1-Ethynylcyclohexan-1-ol;molecular hydrogen
CID 173295922
1-Hex-1-ynyl-1-hydroperoxycyclohexane
CID 11030735
1-Hydroperoxy-1-(3-methylbut-1-ynyl)cyclohexane
CID 23263634
1-Hydroperoxy-1-(3-hydroperoxy-3-methylbut-1-ynyl)cyclohexane
CID 23263637

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-1-ethynylperoxycyclohexane?
The IUPAC name of 1-ethynyl-1-ethynylperoxycyclohexane (CID 141487358) is 1-ethynyl-1-ethynylperoxycyclohexane.
What is the SMILES notation for 1-ethynyl-1-ethynylperoxycyclohexane?
The canonical SMILES for 1-ethynyl-1-ethynylperoxycyclohexane is C#COOC1(C#C)CCCCC1.
What is the InChIKey of 1-ethynyl-1-ethynylperoxycyclohexane?
The InChIKey is GOZRVCWLEWXFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-3-10(12-11-4-2)8-6-5-7-9-10/h1-2H,5-9H2.
What are the key properties of 1-ethynyl-1-ethynylperoxycyclohexane?
1-ethynyl-1-ethynylperoxycyclohexane has a molecular weight of 164.20 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-1-ethynylperoxycyclohexane is sourced from PubChem (CID 141487358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).