1-hex-1-ynyl-1-hydroperoxycyclohexane

C12H20O2 — CID 11030735

IUPAC1-hex-1-ynyl-1-hydroperoxycyclohexane
SMILESCCCCC#CC1(OO)CCCCC1
InChIInChI=1S/C12H20O2/c1-2-3-4-6-9-12(14-13)10-7-5-8-11-12/h13H,2-5,7-8,10-11H2,1H3
InChIKeyGZSZHQBVEFRMLY-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.37
Rot. Bonds3

About 1-hex-1-ynyl-1-hydroperoxycyclohexane

1-hex-1-ynyl-1-hydroperoxycyclohexane (PubChem CID 11030735) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-hex-1-ynyl-1-hydroperoxycyclohexane.

Molecular Properties

Compound Name1-hex-1-ynyl-1-hydroperoxycyclohexane
PubChem CID11030735
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-hex-1-ynyl-1-hydroperoxycyclohexane
SMILESCCCCC#CC1(OO)CCCCC1
InChIInChI=1S/C12H20O2/c1-2-3-4-6-9-12(14-13)10-7-5-8-11-12/h13H,2-5,7-8,10-11H2,1H3
InChIKeyGZSZHQBVEFRMLY-UHFFFAOYSA-N
XLogP3.37
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hex-1-ynyl-1-hydroperoxycyclohexane?
The IUPAC name of 1-hex-1-ynyl-1-hydroperoxycyclohexane (CID 11030735) is 1-hex-1-ynyl-1-hydroperoxycyclohexane.
What is the SMILES notation for 1-hex-1-ynyl-1-hydroperoxycyclohexane?
The canonical SMILES for 1-hex-1-ynyl-1-hydroperoxycyclohexane is CCCCC#CC1(OO)CCCCC1.
What is the InChIKey of 1-hex-1-ynyl-1-hydroperoxycyclohexane?
The InChIKey is GZSZHQBVEFRMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-3-4-6-9-12(14-13)10-7-5-8-11-12/h13H,2-5,7-8,10-11H2,1H3.
What are the key properties of 1-hex-1-ynyl-1-hydroperoxycyclohexane?
1-hex-1-ynyl-1-hydroperoxycyclohexane has a molecular weight of 196.29 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-1-ynyl-1-hydroperoxycyclohexane is sourced from PubChem (CID 11030735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).