(2,6,6-trimethyl-3-oxocyclohexen-1-yl)methyl acetate

C12H18O3 — CID 14286544

IUPAC(2,6,6-trimethyl-3-oxocyclohexen-1-yl)methyl acetate
SMILESCC(=O)OCC1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C12H18O3/c1-8-10(7-15-9(2)13)12(3,4)6-5-11(8)14/h5-7H2,1-4H3
InChIKeyLQWOMOCCDLLOGA-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.26
Rot. Bonds2

About (2,6,6-trimethyl-3-oxocyclohexen-1-yl)methyl acetate

(2,6,6-trimethyl-3-oxocyclohexen-1-yl)methyl acetate (PubChem CID 14286544) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (2,6,6-trimethyl-3-oxocyclohexen-1-yl)methyl acetate.

Molecular Properties

Compound Name(2,6,6-trimethyl-3-oxocyclohexen-1-yl)methyl acetate
PubChem CID14286544
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(2,6,6-trimethyl-3-oxocyclohexen-1-yl)methyl acetate
SMILESCC(=O)OCC1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C12H18O3/c1-8-10(7-15-9(2)13)12(3,4)6-5-11(8)14/h5-7H2,1-4H3
InChIKeyLQWOMOCCDLLOGA-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,6,6-trimethyl-3-oxocyclohexen-1-yl)methyl acetate?
The IUPAC name of (2,6,6-trimethyl-3-oxocyclohexen-1-yl)methyl acetate (CID 14286544) is (2,6,6-trimethyl-3-oxocyclohexen-1-yl)methyl acetate.
What is the SMILES notation for (2,6,6-trimethyl-3-oxocyclohexen-1-yl)methyl acetate?
The canonical SMILES for (2,6,6-trimethyl-3-oxocyclohexen-1-yl)methyl acetate is CC(=O)OCC1=C(C)C(=O)CCC1(C)C.
What is the InChIKey of (2,6,6-trimethyl-3-oxocyclohexen-1-yl)methyl acetate?
The InChIKey is LQWOMOCCDLLOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8-10(7-15-9(2)13)12(3,4)6-5-11(8)14/h5-7H2,1-4H3.
What are the key properties of (2,6,6-trimethyl-3-oxocyclohexen-1-yl)methyl acetate?
(2,6,6-trimethyl-3-oxocyclohexen-1-yl)methyl acetate has a molecular weight of 210.27 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6,6-trimethyl-3-oxocyclohexen-1-yl)methyl acetate is sourced from PubChem (CID 14286544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).