1-hydroperoxy-1-(3-methylbut-1-ynyl)cyclohexane

C11H18O2 — CID 23263634

IUPAC1-hydroperoxy-1-(3-methylbut-1-ynyl)cyclohexane
SMILESCC(C)C#CC1(OO)CCCCC1
InChIInChI=1S/C11H18O2/c1-10(2)6-9-11(13-12)7-4-3-5-8-11/h10,12H,3-5,7-8H2,1-2H3
InChIKeyNRRGIAZTVXZFJR-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.84
Rot. Bonds1

About 1-hydroperoxy-1-(3-methylbut-1-ynyl)cyclohexane

1-hydroperoxy-1-(3-methylbut-1-ynyl)cyclohexane (PubChem CID 23263634) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 1-hydroperoxy-1-(3-methylbut-1-ynyl)cyclohexane.

Molecular Properties

Compound Name1-hydroperoxy-1-(3-methylbut-1-ynyl)cyclohexane
PubChem CID23263634
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name1-hydroperoxy-1-(3-methylbut-1-ynyl)cyclohexane
SMILESCC(C)C#CC1(OO)CCCCC1
InChIInChI=1S/C11H18O2/c1-10(2)6-9-11(13-12)7-4-3-5-8-11/h10,12H,3-5,7-8H2,1-2H3
InChIKeyNRRGIAZTVXZFJR-UHFFFAOYSA-N
XLogP2.84
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.84
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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Related Compounds

[1-(3-methylbut-1-ynyl)cyclopentyl] 2-methylprop-2-enoate
CID 167137204
1-(3-methylbut-1-ynyl)-1-(2-methylpropyl)cyclopentane
CID 178005011
carbonic acid;bis(1-hydroperoxycyclohexane-1-carbonitrile)
CID 173416775
1-methyl-1-(3-methylbut-1-ynyl)cyclopropane
CID 90734253
1-fluoro-1-(3-methylbut-1-ynyl)cyclopropane
CID 176599260
1-methoxycycloheptane-1-carbonitrile
CID 15495961
4-(3-methylbut-1-ynyl)-1-azabicyclo[2.2.1]heptane
CID 176599508
1-[1-(1-hydroxyethyl)cyclohexyl]ethanol
CID 19424468
1-hydroperoxy-1-methylperoxycyclododecane
CID 11118348
2-methyl-3-oxo-3-[1-(2-phenylethynyl)cyclohexyl]oxypropanoic acid
CID 170442880
1,1-di(propan-2-yl)cycloheptane
CID 23589303
(2S)-1-(1-ethynylcyclohexyl)oxy-3-(2,2,6,6-tetramethylpiperidin-1-yl)propan-2-ol
CID 42587992

Frequently Asked Questions

What is the IUPAC name of 1-hydroperoxy-1-(3-methylbut-1-ynyl)cyclohexane?
The IUPAC name of 1-hydroperoxy-1-(3-methylbut-1-ynyl)cyclohexane (CID 23263634) is 1-hydroperoxy-1-(3-methylbut-1-ynyl)cyclohexane.
What is the SMILES notation for 1-hydroperoxy-1-(3-methylbut-1-ynyl)cyclohexane?
The canonical SMILES for 1-hydroperoxy-1-(3-methylbut-1-ynyl)cyclohexane is CC(C)C#CC1(OO)CCCCC1.
What is the InChIKey of 1-hydroperoxy-1-(3-methylbut-1-ynyl)cyclohexane?
The InChIKey is NRRGIAZTVXZFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-10(2)6-9-11(13-12)7-4-3-5-8-11/h10,12H,3-5,7-8H2,1-2H3.
What are the key properties of 1-hydroperoxy-1-(3-methylbut-1-ynyl)cyclohexane?
1-hydroperoxy-1-(3-methylbut-1-ynyl)cyclohexane has a molecular weight of 182.26 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxy-1-(3-methylbut-1-ynyl)cyclohexane is sourced from PubChem (CID 23263634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).