1-[1-hydroperoxy-2-(trideuteriomethyl)prop-2-enyl]naphthalene

C14H14O2 — CID 11053105

IUPAC1-[1-hydroperoxy-2-(trideuteriomethyl)prop-2-enyl]naphthalene
SMILES[2H]C([2H])([2H])C(=C)C(OO)c1cccc2ccccc12
InChIInChI=1S/C14H14O2/c1-10(2)14(16-15)13-9-5-7-11-6-3-4-8-12(11)13/h3-9,14-15H,1H2,2H3/i2D3
InChIKeyWJIYHLLZDLUGBH-BMSJAHLVSA-N
MW217.28 g/mol
LogP3.95
Rot. Bonds4

About 1-[1-hydroperoxy-2-(trideuteriomethyl)prop-2-enyl]naphthalene

1-[1-hydroperoxy-2-(trideuteriomethyl)prop-2-enyl]naphthalene (PubChem CID 11053105) has the molecular formula C14H14O2 and a molecular weight of 217.28 g/mol. Its IUPAC name is 1-[1-hydroperoxy-2-(trideuteriomethyl)prop-2-enyl]naphthalene.

Molecular Properties

Compound Name1-[1-hydroperoxy-2-(trideuteriomethyl)prop-2-enyl]naphthalene
PubChem CID11053105
Molecular FormulaC14H14O2
Molecular Weight217.28 g/mol
Exact Mass217.12
IUPAC Name1-[1-hydroperoxy-2-(trideuteriomethyl)prop-2-enyl]naphthalene
SMILES[2H]C([2H])([2H])C(=C)C(OO)c1cccc2ccccc12
InChIInChI=1S/C14H14O2/c1-10(2)14(16-15)13-9-5-7-11-6-3-4-8-12(11)13/h3-9,14-15H,1H2,2H3/i2D3
InChIKeyWJIYHLLZDLUGBH-BMSJAHLVSA-N
XLogP3.95
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.28
LogP ≤ 53.95
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-methyl-2-naphthalen-1-ylbut-3-en-1-ol
CID 10632339
3,3,3-trideuterio-2-naphthalen-1-ylpropan-1-ol
CID 169444620
(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897
(1R)-3-methyl-1-naphthalen-1-ylbut-3-en-1-ol
CID 102066780
1-[1-(2-naphthalen-1-ylpropoxy)propan-2-yl]naphthalene
CID 69118835
[(1R)-1-naphthalen-1-ylprop-2-enyl] acetate
CID 101384633
methyl 3-hydroperoxy-3-naphthalen-1-ylpropanoate
CID 89115369
3-naphthalen-1-ylpentane-2,4-diol
CID 140608407
(1R)-1-naphthalen-1-ylpropan-1-ol
CID 10877844
1-naphthalen-1-ylethyl carbamate
CID 14959373
(1S)-4-methyl-1-naphthalen-1-ylpent-4-en-2-yn-1-ol
CID 71614600
ethane;methane;1-propan-2-ylnaphthalene
CID 160778548

Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroperoxy-2-(trideuteriomethyl)prop-2-enyl]naphthalene?
The IUPAC name of 1-[1-hydroperoxy-2-(trideuteriomethyl)prop-2-enyl]naphthalene (CID 11053105) is 1-[1-hydroperoxy-2-(trideuteriomethyl)prop-2-enyl]naphthalene.
What is the SMILES notation for 1-[1-hydroperoxy-2-(trideuteriomethyl)prop-2-enyl]naphthalene?
The canonical SMILES for 1-[1-hydroperoxy-2-(trideuteriomethyl)prop-2-enyl]naphthalene is [2H]C([2H])([2H])C(=C)C(OO)c1cccc2ccccc12.
What is the InChIKey of 1-[1-hydroperoxy-2-(trideuteriomethyl)prop-2-enyl]naphthalene?
The InChIKey is WJIYHLLZDLUGBH-BMSJAHLVSA-N. The full InChI is InChI=1S/C14H14O2/c1-10(2)14(16-15)13-9-5-7-11-6-3-4-8-12(11)13/h3-9,14-15H,1H2,2H3/i2D3.
What are the key properties of 1-[1-hydroperoxy-2-(trideuteriomethyl)prop-2-enyl]naphthalene?
1-[1-hydroperoxy-2-(trideuteriomethyl)prop-2-enyl]naphthalene has a molecular weight of 217.28 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroperoxy-2-(trideuteriomethyl)prop-2-enyl]naphthalene is sourced from PubChem (CID 11053105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).