(2-methylnaphthalen-1-yl) acetate

C13H12O2 — CID 11805727

IUPAC(2-methylnaphthalen-1-yl) acetate
SMILESCC(=O)Oc1c(C)ccc2ccccc12
InChIInChI=1S/C13H12O2/c1-9-7-8-11-5-3-4-6-12(11)13(9)15-10(2)14/h3-8H,1-2H3
InChIKeyWVOAPRDRMLHUMI-UHFFFAOYSA-N
MW200.24 g/mol
LogP3.07
Rot. Bonds1

About (2-methylnaphthalen-1-yl) acetate

(2-methylnaphthalen-1-yl) acetate (PubChem CID 11805727) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is (2-methylnaphthalen-1-yl) acetate.

Molecular Properties

Compound Name(2-methylnaphthalen-1-yl) acetate
PubChem CID11805727
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Name(2-methylnaphthalen-1-yl) acetate
SMILESCC(=O)Oc1c(C)ccc2ccccc12
InChIInChI=1S/C13H12O2/c1-9-7-8-11-5-3-4-6-12(11)13(9)15-10(2)14/h3-8H,1-2H3
InChIKeyWVOAPRDRMLHUMI-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methylnaphthalen-1-yl) acetate?
The IUPAC name of (2-methylnaphthalen-1-yl) acetate (CID 11805727) is (2-methylnaphthalen-1-yl) acetate.
What is the SMILES notation for (2-methylnaphthalen-1-yl) acetate?
The canonical SMILES for (2-methylnaphthalen-1-yl) acetate is CC(=O)Oc1c(C)ccc2ccccc12.
What is the InChIKey of (2-methylnaphthalen-1-yl) acetate?
The InChIKey is WVOAPRDRMLHUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2/c1-9-7-8-11-5-3-4-6-12(11)13(9)15-10(2)14/h3-8H,1-2H3.
What are the key properties of (2-methylnaphthalen-1-yl) acetate?
(2-methylnaphthalen-1-yl) acetate has a molecular weight of 200.24 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylnaphthalen-1-yl) acetate is sourced from PubChem (CID 11805727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).