naphthalen-1-yl acetate

C12H10O2 — CID 13247

IUPACnaphthalen-1-yl acetate
SMILESCC(=O)Oc1cccc2ccccc12
InChIInChI=1S/C12H10O2/c1-9(13)14-12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3
InChIKeyVGKONPUVOVVNSU-UHFFFAOYSA-N
MW186.21 g/mol
LogP2.77
Rot. Bonds1

About naphthalen-1-yl acetate

naphthalen-1-yl acetate (PubChem CID 13247) has the molecular formula C12H10O2 and a molecular weight of 186.21 g/mol. Its IUPAC name is naphthalen-1-yl acetate.

Molecular Properties

Compound Namenaphthalen-1-yl acetate
PubChem CID13247
Molecular FormulaC12H10O2
Molecular Weight186.21 g/mol
Exact Mass186.07
IUPAC Namenaphthalen-1-yl acetate
SMILESCC(=O)Oc1cccc2ccccc12
InChIInChI=1S/C12H10O2/c1-9(13)14-12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3
InChIKeyVGKONPUVOVVNSU-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 52.77
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 naphthalen-1-yl acetate?
The IUPAC name of naphthalen-1-yl acetate (CID 13247) is naphthalen-1-yl acetate.
What is the SMILES notation for naphthalen-1-yl acetate?
The canonical SMILES for naphthalen-1-yl acetate is CC(=O)Oc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-yl acetate?
The InChIKey is VGKONPUVOVVNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2/c1-9(13)14-12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3.
What are the key properties of naphthalen-1-yl acetate?
naphthalen-1-yl acetate has a molecular weight of 186.21 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl acetate is sourced from PubChem (CID 13247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).