1-ethynylperoxy-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalene

C15H20O2 — CID 18725699

IUPAC1-ethynylperoxy-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalene
SMILESC#COOC1CC(C)C=C2C=CC(C)C(C)C21
InChIInChI=1S/C15H20O2/c1-5-16-17-14-9-10(2)8-13-7-6-11(3)12(4)15(13)14/h1,6-8,10-12,14-15H,9H2,2-4H3
InChIKeyUQKGCUBCAOIVRM-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.32
Rot. Bonds2

About 1-ethynylperoxy-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalene

1-ethynylperoxy-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalene (PubChem CID 18725699) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 1-ethynylperoxy-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalene.

Molecular Properties

Compound Name1-ethynylperoxy-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalene
PubChem CID18725699
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name1-ethynylperoxy-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalene
SMILESC#COOC1CC(C)C=C2C=CC(C)C(C)C21
InChIInChI=1S/C15H20O2/c1-5-16-17-14-9-10(2)8-13-7-6-11(3)12(4)15(13)14/h1,6-8,10-12,14-15H,9H2,2-4H3
InChIKeyUQKGCUBCAOIVRM-UHFFFAOYSA-N
XLogP3.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.32
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

5-ethynylperoxy-3,4,7-trimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
CID 54376318
[(1S,3R,7R,8S)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 59996496
[(1S,3R,7R)-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 70955976
3,3-dimethylpentan-2-one;3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
CID 144967307
[(3R,7S,8S,8aR)-3,7-dimethyl-8-propyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 130319879
(7S,8S)-8-ethyl-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
CID 71112542
[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-(3-methylbutyl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 155247170
[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] cyclopropanecarboxylate
CID 12953871
[(1S,7S,8S,8aR)-8-(3,3-dimethylbutyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 59365096
[(1S,3R,7S,8S,8aR)-8-[[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]methyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 11784464
[8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 67356438
[(1S,3R,7R,8S)-3,7-dimethyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;[(1S,3R,7R,8S)-3-hydroxy-7-methyl-8-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 159177993

Frequently Asked Questions

What is the IUPAC name of 1-ethynylperoxy-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalene?
The IUPAC name of 1-ethynylperoxy-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalene (CID 18725699) is 1-ethynylperoxy-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalene.
What is the SMILES notation for 1-ethynylperoxy-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalene?
The canonical SMILES for 1-ethynylperoxy-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalene is C#COOC1CC(C)C=C2C=CC(C)C(C)C21.
What is the InChIKey of 1-ethynylperoxy-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalene?
The InChIKey is UQKGCUBCAOIVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-5-16-17-14-9-10(2)8-13-7-6-11(3)12(4)15(13)14/h1,6-8,10-12,14-15H,9H2,2-4H3.
What are the key properties of 1-ethynylperoxy-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalene?
1-ethynylperoxy-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalene has a molecular weight of 232.32 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynylperoxy-3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalene is sourced from PubChem (CID 18725699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).