naphthalen-1-yl 2-methoxyacetate

C13H12O3 — CID 19894343

IUPACnaphthalen-1-yl 2-methoxyacetate
SMILESCOCC(=O)Oc1cccc2ccccc12
InChIInChI=1S/C13H12O3/c1-15-9-13(14)16-12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,9H2,1H3
InChIKeyOQBZOQLZDBXEBJ-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.39
Rot. Bonds3

About naphthalen-1-yl 2-methoxyacetate

naphthalen-1-yl 2-methoxyacetate (PubChem CID 19894343) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is naphthalen-1-yl 2-methoxyacetate.

Molecular Properties

Compound Namenaphthalen-1-yl 2-methoxyacetate
PubChem CID19894343
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Namenaphthalen-1-yl 2-methoxyacetate
SMILESCOCC(=O)Oc1cccc2ccccc12
InChIInChI=1S/C13H12O3/c1-15-9-13(14)16-12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,9H2,1H3
InChIKeyOQBZOQLZDBXEBJ-UHFFFAOYSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

naphthalen-1-yl 2-methoxyacetate;hydrochloride
CID 19894342
naphthalen-1-yl 2-(4-methoxyphenoxy)acetate
CID 7913820
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
(2-methoxyphenyl) 2-methoxyacetate
CID 53423767
naphthalen-1-yl 2-chloroacetate
CID 588968
(2-chlorophenyl) 2-methoxyacetate
CID 542147
dinaphthalen-1-yl dodecanedioate
CID 14512922
naphthalen-1-yl (2R)-2-aminopropanoate
CID 18639263
naphthalen-1-yl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 23011174
naphthalen-1-yl N-methylcarbamate
CID 23447097
dinaphthalen-1-yl benzene-1,2-dicarboxylate
CID 14047654
ethane;naphthalen-1-yl 2-methylprop-2-enoate
CID 91365419

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 2-methoxyacetate?
The IUPAC name of naphthalen-1-yl 2-methoxyacetate (CID 19894343) is naphthalen-1-yl 2-methoxyacetate.
What is the SMILES notation for naphthalen-1-yl 2-methoxyacetate?
The canonical SMILES for naphthalen-1-yl 2-methoxyacetate is COCC(=O)Oc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-yl 2-methoxyacetate?
The InChIKey is OQBZOQLZDBXEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c1-15-9-13(14)16-12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,9H2,1H3.
What are the key properties of naphthalen-1-yl 2-methoxyacetate?
naphthalen-1-yl 2-methoxyacetate has a molecular weight of 216.24 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 2-methoxyacetate is sourced from PubChem (CID 19894343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).