[(1S)-1,2,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl]methyl acetate

C12H16O3 — CID 122228710

IUPAC[(1S)-1,2,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)C(=O)C(C)=CC=C1C
InChIInChI=1S/C12H16O3/c1-8-5-6-9(2)12(4,11(8)14)7-15-10(3)13/h5-6H,7H2,1-4H3/t12-/m1/s1
InChIKeyYOKPLRVLKRIXLJ-GFCCVEGCSA-N
MW208.26 g/mol
LogP2.03
Rot. Bonds2

About [(1S)-1,2,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl]methyl acetate

[(1S)-1,2,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl]methyl acetate (PubChem CID 122228710) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is [(1S)-1,2,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S)-1,2,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl]methyl acetate
PubChem CID122228710
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name[(1S)-1,2,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)C(=O)C(C)=CC=C1C
InChIInChI=1S/C12H16O3/c1-8-5-6-9(2)12(4,11(8)14)7-15-10(3)13/h5-6H,7H2,1-4H3/t12-/m1/s1
InChIKeyYOKPLRVLKRIXLJ-GFCCVEGCSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1,2,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl]methyl acetate?
The IUPAC name of [(1S)-1,2,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl]methyl acetate (CID 122228710) is [(1S)-1,2,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl]methyl acetate.
What is the SMILES notation for [(1S)-1,2,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl]methyl acetate?
The canonical SMILES for [(1S)-1,2,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl]methyl acetate is CC(=O)OC[C@@]1(C)C(=O)C(C)=CC=C1C.
What is the InChIKey of [(1S)-1,2,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl]methyl acetate?
The InChIKey is YOKPLRVLKRIXLJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H16O3/c1-8-5-6-9(2)12(4,11(8)14)7-15-10(3)13/h5-6H,7H2,1-4H3/t12-/m1/s1.
What are the key properties of [(1S)-1,2,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl]methyl acetate?
[(1S)-1,2,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl]methyl acetate has a molecular weight of 208.26 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1,2,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl]methyl acetate is sourced from PubChem (CID 122228710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).