methyl 3-hydroperoxy-3-naphthalen-1-ylpropanoate

C14H14O4 — CID 89115369

IUPACmethyl 3-hydroperoxy-3-naphthalen-1-ylpropanoate
SMILESCOC(=O)CC(OO)c1cccc2ccccc12
InChIInChI=1S/C14H14O4/c1-17-14(15)9-13(18-16)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13,16H,9H2,1H3
InChIKeyQRKLXQOAMORVRL-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.93
Rot. Bonds4

About methyl 3-hydroperoxy-3-naphthalen-1-ylpropanoate

methyl 3-hydroperoxy-3-naphthalen-1-ylpropanoate (PubChem CID 89115369) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is methyl 3-hydroperoxy-3-naphthalen-1-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-hydroperoxy-3-naphthalen-1-ylpropanoate
PubChem CID89115369
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Namemethyl 3-hydroperoxy-3-naphthalen-1-ylpropanoate
SMILESCOC(=O)CC(OO)c1cccc2ccccc12
InChIInChI=1S/C14H14O4/c1-17-14(15)9-13(18-16)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13,16H,9H2,1H3
InChIKeyQRKLXQOAMORVRL-UHFFFAOYSA-N
XLogP2.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 5-O-[(1R)-1-naphthalen-1-ylethyl] (3S)-3-phenylpentanedioate
CID 100987751
methyl 3-naphthalen-1-yl-5-trimethylsilylpent-4-ynoate
CID 164669647
methyl (4S)-4-amino-4-naphthalen-1-ylbutanoate
CID 7145124
[(1R)-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]azanium
CID 7315729
methyl 3,3,3-trichloro-2-naphthalen-1-ylpropanoate
CID 174899487
methyl 2-(dimethylamino)-2-naphthalen-1-ylacetate
CID 116857163
methyl (2S)-2-amino-2-naphthalen-1-ylacetate;hydrochloride
CID 171212058
methyl 3-(furan-2-carbonylamino)-3-naphthalen-1-ylpropanoate
CID 3770582
methyl (3S)-3-(furan-2-carbonylamino)-3-naphthalen-1-ylpropanoate
CID 40632655
methyl 3-amino-3-isoquinolin-4-ylpropanoate
CID 104504325
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
methyl 2-[(1-naphthalen-1-yl-2-phenylethyl)amino]acetate
CID 140505249

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroperoxy-3-naphthalen-1-ylpropanoate?
The IUPAC name of methyl 3-hydroperoxy-3-naphthalen-1-ylpropanoate (CID 89115369) is methyl 3-hydroperoxy-3-naphthalen-1-ylpropanoate.
What is the SMILES notation for methyl 3-hydroperoxy-3-naphthalen-1-ylpropanoate?
The canonical SMILES for methyl 3-hydroperoxy-3-naphthalen-1-ylpropanoate is COC(=O)CC(OO)c1cccc2ccccc12.
What is the InChIKey of methyl 3-hydroperoxy-3-naphthalen-1-ylpropanoate?
The InChIKey is QRKLXQOAMORVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-17-14(15)9-13(18-16)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13,16H,9H2,1H3.
What are the key properties of methyl 3-hydroperoxy-3-naphthalen-1-ylpropanoate?
methyl 3-hydroperoxy-3-naphthalen-1-ylpropanoate has a molecular weight of 246.26 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroperoxy-3-naphthalen-1-ylpropanoate is sourced from PubChem (CID 89115369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).