1-ethynyl-1-hydroperoxycyclohexane

C8H12O2 — CID 19038696

IUPAC1-ethynyl-1-hydroperoxycyclohexane
SMILESC#CC1(OO)CCCCC1
InChIInChI=1S/C8H12O2/c1-2-8(10-9)6-4-3-5-7-8/h1,9H,3-7H2
InChIKeyHVQNLXIISNPHGI-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.81
Rot. Bonds1

About 1-ethynyl-1-hydroperoxycyclohexane

1-ethynyl-1-hydroperoxycyclohexane (PubChem CID 19038696) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 1-ethynyl-1-hydroperoxycyclohexane.

Molecular Properties

Compound Name1-ethynyl-1-hydroperoxycyclohexane
PubChem CID19038696
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name1-ethynyl-1-hydroperoxycyclohexane
SMILESC#CC1(OO)CCCCC1
InChIInChI=1S/C8H12O2/c1-2-8(10-9)6-4-3-5-7-8/h1,9H,3-7H2
InChIKeyHVQNLXIISNPHGI-UHFFFAOYSA-N
XLogP1.81
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.81
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-1-hydroperoxycyclohexane?
The IUPAC name of 1-ethynyl-1-hydroperoxycyclohexane (CID 19038696) is 1-ethynyl-1-hydroperoxycyclohexane.
What is the SMILES notation for 1-ethynyl-1-hydroperoxycyclohexane?
The canonical SMILES for 1-ethynyl-1-hydroperoxycyclohexane is C#CC1(OO)CCCCC1.
What is the InChIKey of 1-ethynyl-1-hydroperoxycyclohexane?
The InChIKey is HVQNLXIISNPHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-2-8(10-9)6-4-3-5-7-8/h1,9H,3-7H2.
What are the key properties of 1-ethynyl-1-hydroperoxycyclohexane?
1-ethynyl-1-hydroperoxycyclohexane has a molecular weight of 140.18 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-1-hydroperoxycyclohexane is sourced from PubChem (CID 19038696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).