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

C14H14O5 — CID 152625052

IUPAC(4-acetyloxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate
SMILESCC(=O)Oc1ccc(OC(C)=O)c2c1CCCC2=O
InChIInChI=1S/C14H14O5/c1-8(15)18-12-6-7-13(19-9(2)16)14-10(12)4-3-5-11(14)17/h6-7H,3-5H2,1-2H3
InChIKeyZCIHXIAAUDGCLT-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.06
Rot. Bonds2

About (4-acetyloxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate

(4-acetyloxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate (PubChem CID 152625052) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is (4-acetyloxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate
PubChem CID152625052
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name(4-acetyloxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate
SMILESCC(=O)Oc1ccc(OC(C)=O)c2c1CCCC2=O
InChIInChI=1S/C14H14O5/c1-8(15)18-12-6-7-13(19-9(2)16)14-10(12)4-3-5-11(14)17/h6-7H,3-5H2,1-2H3
InChIKeyZCIHXIAAUDGCLT-UHFFFAOYSA-N
XLogP2.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4-acetyloxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate?
The IUPAC name of (4-acetyloxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate (CID 152625052) is (4-acetyloxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate.
What is the SMILES notation for (4-acetyloxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate?
The canonical SMILES for (4-acetyloxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate is CC(=O)Oc1ccc(OC(C)=O)c2c1CCCC2=O.
What is the InChIKey of (4-acetyloxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate?
The InChIKey is ZCIHXIAAUDGCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-8(15)18-12-6-7-13(19-9(2)16)14-10(12)4-3-5-11(14)17/h6-7H,3-5H2,1-2H3.
What are the key properties of (4-acetyloxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate?
(4-acetyloxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate has a molecular weight of 262.26 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate is sourced from PubChem (CID 152625052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).