(5-oxocyclohex-3-en-1-yl)methyl acetate

C9H12O3 — CID 14039097

IUPAC(5-oxocyclohex-3-en-1-yl)methyl acetate
SMILESCC(=O)OCC1CC=CC(=O)C1
InChIInChI=1S/C9H12O3/c1-7(10)12-6-8-3-2-4-9(11)5-8/h2,4,8H,3,5-6H2,1H3
InChIKeyGGCHMJJQNAKPOJ-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds2

About (5-oxocyclohex-3-en-1-yl)methyl acetate

(5-oxocyclohex-3-en-1-yl)methyl acetate (PubChem CID 14039097) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (5-oxocyclohex-3-en-1-yl)methyl acetate.

Molecular Properties

Compound Name(5-oxocyclohex-3-en-1-yl)methyl acetate
PubChem CID14039097
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(5-oxocyclohex-3-en-1-yl)methyl acetate
SMILESCC(=O)OCC1CC=CC(=O)C1
InChIInChI=1S/C9H12O3/c1-7(10)12-6-8-3-2-4-9(11)5-8/h2,4,8H,3,5-6H2,1H3
InChIKeyGGCHMJJQNAKPOJ-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-oxocyclohex-3-en-1-yl)methyl acetate?
The IUPAC name of (5-oxocyclohex-3-en-1-yl)methyl acetate (CID 14039097) is (5-oxocyclohex-3-en-1-yl)methyl acetate.
What is the SMILES notation for (5-oxocyclohex-3-en-1-yl)methyl acetate?
The canonical SMILES for (5-oxocyclohex-3-en-1-yl)methyl acetate is CC(=O)OCC1CC=CC(=O)C1.
What is the InChIKey of (5-oxocyclohex-3-en-1-yl)methyl acetate?
The InChIKey is GGCHMJJQNAKPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-7(10)12-6-8-3-2-4-9(11)5-8/h2,4,8H,3,5-6H2,1H3.
What are the key properties of (5-oxocyclohex-3-en-1-yl)methyl acetate?
(5-oxocyclohex-3-en-1-yl)methyl acetate has a molecular weight of 168.19 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxocyclohex-3-en-1-yl)methyl acetate is sourced from PubChem (CID 14039097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).