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

C12H12O3 — CID 15503045

IUPAC(5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate
SMILESCC(=O)Oc1cccc2c1CCCC2=O
InChIInChI=1S/C12H12O3/c1-8(13)15-12-7-3-4-9-10(12)5-2-6-11(9)14/h3-4,7H,2,5-6H2,1H3
InChIKeyJWVOOZFFQQKCMU-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.13
Rot. Bonds1

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

(5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate (PubChem CID 15503045) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate.

Molecular Properties

Compound Name(5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate
PubChem CID15503045
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate
SMILESCC(=O)Oc1cccc2c1CCCC2=O
InChIInChI=1S/C12H12O3/c1-8(13)15-12-7-3-4-9-10(12)5-2-6-11(9)14/h3-4,7H,2,5-6H2,1H3
InChIKeyJWVOOZFFQQKCMU-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

(8-oxo-6,7-dihydro-5H-naphthalen-1-yl) acetate
CID 15503046
(4-acetyloxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate
CID 152625052
5-(3-methylsulfanylpropoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 115651095
(2-methyl-1-oxo-2,3-dihydroinden-4-yl) acetate
CID 22173228
ethyl 2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]pentanoate
CID 83040061
(5-oxo-7,8-dihydro-6H-naphthalen-1-yl) (2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate
CID 96519687
5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylic acid
CID 10397638
N,N-diethyl-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]propanamide
CID 65453882
5-(2-sulfanylethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 142914123
5-(2-hydroxy-2-methylbutoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 114493926
5-(2-morpholin-4-yl-2-oxoethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 65456337
5-(1-methoxypropan-2-yloxy)-3,4-dihydro-2H-naphthalen-1-one
CID 65455007

Frequently Asked Questions

What is the IUPAC name of (5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate?
The IUPAC name of (5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate (CID 15503045) is (5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate.
What is the SMILES notation for (5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate?
The canonical SMILES for (5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate is CC(=O)Oc1cccc2c1CCCC2=O.
What is the InChIKey of (5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate?
The InChIKey is JWVOOZFFQQKCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-8(13)15-12-7-3-4-9-10(12)5-2-6-11(9)14/h3-4,7H,2,5-6H2,1H3.
What are the key properties of (5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate?
(5-oxo-7,8-dihydro-6H-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 (5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate is sourced from PubChem (CID 15503045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).