(8-oxo-6,7-dihydro-5H-naphthalen-1-yl) acetate

C12H12O3 — CID 15503046

IUPAC(8-oxo-6,7-dihydro-5H-naphthalen-1-yl) acetate
SMILESCC(=O)Oc1cccc2c1C(=O)CCC2
InChIInChI=1S/C12H12O3/c1-8(13)15-11-7-3-5-9-4-2-6-10(14)12(9)11/h3,5,7H,2,4,6H2,1H3
InChIKeyYBWJASUWZZWQAF-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.13
Rot. Bonds1

About (8-oxo-6,7-dihydro-5H-naphthalen-1-yl) acetate

(8-oxo-6,7-dihydro-5H-naphthalen-1-yl) acetate (PubChem CID 15503046) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (8-oxo-6,7-dihydro-5H-naphthalen-1-yl) acetate.

Molecular Properties

Compound Name(8-oxo-6,7-dihydro-5H-naphthalen-1-yl) acetate
PubChem CID15503046
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(8-oxo-6,7-dihydro-5H-naphthalen-1-yl) acetate
SMILESCC(=O)Oc1cccc2c1C(=O)CCC2
InChIInChI=1S/C12H12O3/c1-8(13)15-11-7-3-5-9-4-2-6-10(14)12(9)11/h3,5,7H,2,4,6H2,1H3
InChIKeyYBWJASUWZZWQAF-UHFFFAOYSA-N
XLogP2.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.13
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

(5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate
CID 15503045
(4-acetyloxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate
CID 152625052
2-[(3-oxo-1,2-dihydroinden-4-yl)oxy]ethyl acetate
CID 58241968
8-[2-(tert-butylamino)-1-hydroxyethoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 4713255
7-dihydroxyphosphinothioyloxy-2,3-dihydroinden-1-one
CID 20545951
(3-hydroxy-2,3-dihydro-1H-inden-4-yl) acetate
CID 19864735
[(6S,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
CID 95480102
[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl] benzoate
CID 135016438
dimethyl (E)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]but-2-enedioate
CID 168569548
2,6-diacetyloxybenzoic acid
CID 10007406
(2-iodo-1,3-dioxoisoindol-4-yl) acetate
CID 22119483
8-pyrrolidin-1-yl-3,4-dihydro-2H-naphthalen-1-one
CID 105422231

Frequently Asked Questions

What is the IUPAC name of (8-oxo-6,7-dihydro-5H-naphthalen-1-yl) acetate?
The IUPAC name of (8-oxo-6,7-dihydro-5H-naphthalen-1-yl) acetate (CID 15503046) is (8-oxo-6,7-dihydro-5H-naphthalen-1-yl) acetate.
What is the SMILES notation for (8-oxo-6,7-dihydro-5H-naphthalen-1-yl) acetate?
The canonical SMILES for (8-oxo-6,7-dihydro-5H-naphthalen-1-yl) acetate is CC(=O)Oc1cccc2c1C(=O)CCC2.
What is the InChIKey of (8-oxo-6,7-dihydro-5H-naphthalen-1-yl) acetate?
The InChIKey is YBWJASUWZZWQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-8(13)15-11-7-3-5-9-4-2-6-10(14)12(9)11/h3,5,7H,2,4,6H2,1H3.
What are the key properties of (8-oxo-6,7-dihydro-5H-naphthalen-1-yl) acetate?
(8-oxo-6,7-dihydro-5H-naphthalen-1-yl) acetate has a molecular weight of 204.22 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-oxo-6,7-dihydro-5H-naphthalen-1-yl) acetate is sourced from PubChem (CID 15503046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).