[5-(2,2-dimethylpropanoylperoxy)naphthalen-1-yl] 2,2-dimethylpropanoate

C20H24O5 — CID 89353927

IUPAC[5-(2,2-dimethylpropanoylperoxy)naphthalen-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OOc1cccc2c(OC(=O)C(C)(C)C)cccc12
InChIInChI=1S/C20H24O5/c1-19(2,3)17(21)23-15-11-7-10-14-13(15)9-8-12-16(14)24-25-18(22)20(4,5)6/h7-12H,1-6H3
InChIKeyUPTXXNWSCHOTSG-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.67
Rot. Bonds3

About [5-(2,2-dimethylpropanoylperoxy)naphthalen-1-yl] 2,2-dimethylpropanoate

[5-(2,2-dimethylpropanoylperoxy)naphthalen-1-yl] 2,2-dimethylpropanoate (PubChem CID 89353927) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is [5-(2,2-dimethylpropanoylperoxy)naphthalen-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-(2,2-dimethylpropanoylperoxy)naphthalen-1-yl] 2,2-dimethylpropanoate
PubChem CID89353927
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name[5-(2,2-dimethylpropanoylperoxy)naphthalen-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OOc1cccc2c(OC(=O)C(C)(C)C)cccc12
InChIInChI=1S/C20H24O5/c1-19(2,3)17(21)23-15-11-7-10-14-13(15)9-8-12-16(14)24-25-18(22)20(4,5)6/h7-12H,1-6H3
InChIKeyUPTXXNWSCHOTSG-UHFFFAOYSA-N
XLogP4.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-(2,2-dimethylpropanoyloxy)naphthalene-1-carboxylate
CID 89353926
2,6-bis(2,2-dimethylpropanoyloxy)benzoic acid
CID 67574318
(2-chloroquinolin-5-yl) 2,2-dimethylpropanoate
CID 142729394
[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate
CID 5201164
naphthalen-1-yl 2-amino-2-methylpropanoate
CID 70178534
[2-(2,2-dimethylpropanoyloxy)phenyl] benzoate
CID 2320209
[2-(2-oxopropyl)phenyl] 2,2-dimethylpropanoate
CID 13066161
[2-(2,2-dimethylpropanoyloxy)phenyl] undecanoate
CID 90024650
(5-hydroxynaphthalen-1-yl) 2-methylprop-2-eneperoxoate
CID 87079463
[2-(2-bromo-2-methylpropanoyl)oxyphenyl] 2-bromo-2-methylpropanoate
CID 101006572
[1-(trifluoromethylsulfonyloxy)naphthalen-2-yl] 2,2-dimethylpropanoate
CID 175934620
ethyl 2-(2,2-dimethylpropanoyloxy)benzoate
CID 71314327

Frequently Asked Questions

What is the IUPAC name of [5-(2,2-dimethylpropanoylperoxy)naphthalen-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [5-(2,2-dimethylpropanoylperoxy)naphthalen-1-yl] 2,2-dimethylpropanoate (CID 89353927) is [5-(2,2-dimethylpropanoylperoxy)naphthalen-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [5-(2,2-dimethylpropanoylperoxy)naphthalen-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [5-(2,2-dimethylpropanoylperoxy)naphthalen-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OOc1cccc2c(OC(=O)C(C)(C)C)cccc12.
What is the InChIKey of [5-(2,2-dimethylpropanoylperoxy)naphthalen-1-yl] 2,2-dimethylpropanoate?
The InChIKey is UPTXXNWSCHOTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-19(2,3)17(21)23-15-11-7-10-14-13(15)9-8-12-16(14)24-25-18(22)20(4,5)6/h7-12H,1-6H3.
What are the key properties of [5-(2,2-dimethylpropanoylperoxy)naphthalen-1-yl] 2,2-dimethylpropanoate?
[5-(2,2-dimethylpropanoylperoxy)naphthalen-1-yl] 2,2-dimethylpropanoate has a molecular weight of 344.41 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-dimethylpropanoylperoxy)naphthalen-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 89353927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).