(4a-methyl-2-oxo-1,5,8,8a-tetrahydronaphthalen-1-yl) acetate

C13H16O3 — CID 3325707

IUPAC(4a-methyl-2-oxo-1,5,8,8a-tetrahydronaphthalen-1-yl) acetate
SMILESCC(=O)OC1C(=O)C=CC2(C)CC=CCC12
InChIInChI=1S/C13H16O3/c1-9(14)16-12-10-5-3-4-7-13(10,2)8-6-11(12)15/h3-4,6,8,10,12H,5,7H2,1-2H3
InChIKeySWNQSOUAXKWLJP-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.03
Rot. Bonds1

About (4a-methyl-2-oxo-1,5,8,8a-tetrahydronaphthalen-1-yl) acetate

(4a-methyl-2-oxo-1,5,8,8a-tetrahydronaphthalen-1-yl) acetate (PubChem CID 3325707) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (4a-methyl-2-oxo-1,5,8,8a-tetrahydronaphthalen-1-yl) acetate.

Molecular Properties

Compound Name(4a-methyl-2-oxo-1,5,8,8a-tetrahydronaphthalen-1-yl) acetate
PubChem CID3325707
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(4a-methyl-2-oxo-1,5,8,8a-tetrahydronaphthalen-1-yl) acetate
SMILESCC(=O)OC1C(=O)C=CC2(C)CC=CCC12
InChIInChI=1S/C13H16O3/c1-9(14)16-12-10-5-3-4-7-13(10,2)8-6-11(12)15/h3-4,6,8,10,12H,5,7H2,1-2H3
InChIKeySWNQSOUAXKWLJP-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4a-methyl-2-oxo-1,5,8,8a-tetrahydronaphthalen-1-yl) acetate?
The IUPAC name of (4a-methyl-2-oxo-1,5,8,8a-tetrahydronaphthalen-1-yl) acetate (CID 3325707) is (4a-methyl-2-oxo-1,5,8,8a-tetrahydronaphthalen-1-yl) acetate.
What is the SMILES notation for (4a-methyl-2-oxo-1,5,8,8a-tetrahydronaphthalen-1-yl) acetate?
The canonical SMILES for (4a-methyl-2-oxo-1,5,8,8a-tetrahydronaphthalen-1-yl) acetate is CC(=O)OC1C(=O)C=CC2(C)CC=CCC12.
What is the InChIKey of (4a-methyl-2-oxo-1,5,8,8a-tetrahydronaphthalen-1-yl) acetate?
The InChIKey is SWNQSOUAXKWLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9(14)16-12-10-5-3-4-7-13(10,2)8-6-11(12)15/h3-4,6,8,10,12H,5,7H2,1-2H3.
What are the key properties of (4a-methyl-2-oxo-1,5,8,8a-tetrahydronaphthalen-1-yl) acetate?
(4a-methyl-2-oxo-1,5,8,8a-tetrahydronaphthalen-1-yl) acetate has a molecular weight of 220.27 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4a-methyl-2-oxo-1,5,8,8a-tetrahydronaphthalen-1-yl) acetate is sourced from PubChem (CID 3325707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).