5-ethynylperoxy-3,4,7-trimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene

C15H22O2 — CID 54376318

IUPAC5-ethynylperoxy-3,4,7-trimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
SMILESC#COOC1CC(C)C=C2CCC(C)C(C)C21
InChIInChI=1S/C15H22O2/c1-5-16-17-14-9-10(2)8-13-7-6-11(3)12(4)15(13)14/h1,8,10-12,14-15H,6-7,9H2,2-4H3
InChIKeyHPYMPELQHUDXFL-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.54
Rot. Bonds2

About 5-ethynylperoxy-3,4,7-trimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene

5-ethynylperoxy-3,4,7-trimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene (PubChem CID 54376318) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 5-ethynylperoxy-3,4,7-trimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene.

Molecular Properties

Compound Name5-ethynylperoxy-3,4,7-trimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
PubChem CID54376318
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name5-ethynylperoxy-3,4,7-trimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
SMILESC#COOC1CC(C)C=C2CCC(C)C(C)C21
InChIInChI=1S/C15H22O2/c1-5-16-17-14-9-10(2)8-13-7-6-11(3)12(4)15(13)14/h1,8,10-12,14-15H,6-7,9H2,2-4H3
InChIKeyHPYMPELQHUDXFL-UHFFFAOYSA-N
XLogP3.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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'}

Analyze 5-ethynylperoxy-3,4,7-trimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene with MolForge

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Related Compounds

1-ethynylperoxy-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalene
CID 18725699
N-[[(1S)-8-ethyl-3,7-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-N-(1,1,1-trifluoro-2-methylbutan-2-yl)hydroxylamine
CID 162584362
1,7-dimethyl-2,3,7,7a-tetrahydro-1H-inden-5-amine
CID 89073832
2-(3,5-dimethylcyclopenten-1-yl)-3-methylbicyclo[2.2.0]hexane
CID 158280740
tricyclo[3.2.1.03,8]oct-1-ene
CID 146956632
4-methyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol
CID 154134033
1-(2-ethylcyclopropyl)-3,4-dimethylcyclohexene
CID 163715366
5-ethyl-1,3-dimethylcycloheptene
CID 143264221
1,2,3-trimethyl-4-methylidenecyclohexane
CID 123416600
1-ethynyl-2,3-dimethylcyclopentane
CID 147716049
cis-(1S,3R)-1,2,3-trimethylcyclopentane
CID 6427077
1-[(7-methyl-2-bicyclo[3.3.1]non-5-enyl)oxy]ethanol
CID 163973383

Frequently Asked Questions

What is the IUPAC name of 5-ethynylperoxy-3,4,7-trimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene?
The IUPAC name of 5-ethynylperoxy-3,4,7-trimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene (CID 54376318) is 5-ethynylperoxy-3,4,7-trimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene.
What is the SMILES notation for 5-ethynylperoxy-3,4,7-trimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene?
The canonical SMILES for 5-ethynylperoxy-3,4,7-trimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene is C#COOC1CC(C)C=C2CCC(C)C(C)C21.
What is the InChIKey of 5-ethynylperoxy-3,4,7-trimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene?
The InChIKey is HPYMPELQHUDXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-5-16-17-14-9-10(2)8-13-7-6-11(3)12(4)15(13)14/h1,8,10-12,14-15H,6-7,9H2,2-4H3.
What are the key properties of 5-ethynylperoxy-3,4,7-trimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene?
5-ethynylperoxy-3,4,7-trimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene has a molecular weight of 234.34 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynylperoxy-3,4,7-trimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene is sourced from PubChem (CID 54376318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).