(8a-chloro-1,4,5,8-tetrahydronaphthalen-4a-yl) acetate

C12H15ClO2 — CID 5231442

IUPAC(8a-chloro-1,4,5,8-tetrahydronaphthalen-4a-yl) acetate
SMILESCC(=O)OC12CC=CCC1(Cl)CC=CC2
InChIInChI=1S/C12H15ClO2/c1-10(14)15-12-8-4-2-6-11(12,13)7-3-5-9-12/h2-5H,6-9H2,1H3
InChIKeyALLFHMVGAXXLJT-UHFFFAOYSA-N
MW226.70 g/mol
LogP2.97
Rot. Bonds1

About (8a-chloro-1,4,5,8-tetrahydronaphthalen-4a-yl) acetate

(8a-chloro-1,4,5,8-tetrahydronaphthalen-4a-yl) acetate (PubChem CID 5231442) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is (8a-chloro-1,4,5,8-tetrahydronaphthalen-4a-yl) acetate.

Molecular Properties

Compound Name(8a-chloro-1,4,5,8-tetrahydronaphthalen-4a-yl) acetate
PubChem CID5231442
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name(8a-chloro-1,4,5,8-tetrahydronaphthalen-4a-yl) acetate
SMILESCC(=O)OC12CC=CCC1(Cl)CC=CC2
InChIInChI=1S/C12H15ClO2/c1-10(14)15-12-8-4-2-6-11(12,13)7-3-5-9-12/h2-5H,6-9H2,1H3
InChIKeyALLFHMVGAXXLJT-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8a-chloro-1,4,5,8-tetrahydronaphthalen-4a-yl) acetate?
The IUPAC name of (8a-chloro-1,4,5,8-tetrahydronaphthalen-4a-yl) acetate (CID 5231442) is (8a-chloro-1,4,5,8-tetrahydronaphthalen-4a-yl) acetate.
What is the SMILES notation for (8a-chloro-1,4,5,8-tetrahydronaphthalen-4a-yl) acetate?
The canonical SMILES for (8a-chloro-1,4,5,8-tetrahydronaphthalen-4a-yl) acetate is CC(=O)OC12CC=CCC1(Cl)CC=CC2.
What is the InChIKey of (8a-chloro-1,4,5,8-tetrahydronaphthalen-4a-yl) acetate?
The InChIKey is ALLFHMVGAXXLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-10(14)15-12-8-4-2-6-11(12,13)7-3-5-9-12/h2-5H,6-9H2,1H3.
What are the key properties of (8a-chloro-1,4,5,8-tetrahydronaphthalen-4a-yl) acetate?
(8a-chloro-1,4,5,8-tetrahydronaphthalen-4a-yl) acetate has a molecular weight of 226.70 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8a-chloro-1,4,5,8-tetrahydronaphthalen-4a-yl) acetate is sourced from PubChem (CID 5231442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).