2-(2,6,6-trimethyl-5-oxopyran-2-yl)ethyl acetate

C12H18O4 — CID 11053346

IUPAC2-(2,6,6-trimethyl-5-oxopyran-2-yl)ethyl acetate
SMILESCC(=O)OCCC1(C)C=CC(=O)C(C)(C)O1
InChIInChI=1S/C12H18O4/c1-9(13)15-8-7-12(4)6-5-10(14)11(2,3)16-12/h5-6H,7-8H2,1-4H3
InChIKeyFRGZHFNTDGALOL-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.63
Rot. Bonds3

About 2-(2,6,6-trimethyl-5-oxopyran-2-yl)ethyl acetate

2-(2,6,6-trimethyl-5-oxopyran-2-yl)ethyl acetate (PubChem CID 11053346) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-(2,6,6-trimethyl-5-oxopyran-2-yl)ethyl acetate.

Molecular Properties

Compound Name2-(2,6,6-trimethyl-5-oxopyran-2-yl)ethyl acetate
PubChem CID11053346
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-(2,6,6-trimethyl-5-oxopyran-2-yl)ethyl acetate
SMILESCC(=O)OCCC1(C)C=CC(=O)C(C)(C)O1
InChIInChI=1S/C12H18O4/c1-9(13)15-8-7-12(4)6-5-10(14)11(2,3)16-12/h5-6H,7-8H2,1-4H3
InChIKeyFRGZHFNTDGALOL-UHFFFAOYSA-N
XLogP1.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl (E)-4-oxopent-2-enedioate
CID 71484200
2,5-Cyclohexadiene-1,4-dione, 2-((acetyloxy)methyl)-3,5-dimethoxy-
CID 148389
dipropan-2-yl (E)-4-oxopent-2-enedioate
CID 70676166
6,6-Dimethylpyran-2,5-dione
CID 11018948
(6,6-dimethyl-5-oxo-2H-pyran-2-yl) acetate
CID 12042631
ethyl (E)-5-hydroxy-5-methyl-4-oxohex-2-enoate
CID 25208491
{[1-(2-Methoxyethyl)-4-oxocyclohexa-2,5-dien-1-yl]oxy}acetaldehyde
CID 57355108
Methyl (2e,4s)-6-acetoxy-2-methyl-5-oxo-4-(pent-3-yloxy)hex-2-enoate
CID 129745937
2-(1-Buta-2,3-dienoxy-4-oxocyclohexa-2,5-dien-1-yl)ethyl acetate
CID 135071577
[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate;[(1R)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 139122662
methyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)prop-2-enoate
CID 146018831
[(2S)-6,6-dimethyl-5-oxo-2H-pyran-2-yl] 2-methylpropanoate
CID 166439758

Frequently Asked Questions

What is the IUPAC name of 2-(2,6,6-trimethyl-5-oxopyran-2-yl)ethyl acetate?
The IUPAC name of 2-(2,6,6-trimethyl-5-oxopyran-2-yl)ethyl acetate (CID 11053346) is 2-(2,6,6-trimethyl-5-oxopyran-2-yl)ethyl acetate.
What is the SMILES notation for 2-(2,6,6-trimethyl-5-oxopyran-2-yl)ethyl acetate?
The canonical SMILES for 2-(2,6,6-trimethyl-5-oxopyran-2-yl)ethyl acetate is CC(=O)OCCC1(C)C=CC(=O)C(C)(C)O1.
What is the InChIKey of 2-(2,6,6-trimethyl-5-oxopyran-2-yl)ethyl acetate?
The InChIKey is FRGZHFNTDGALOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-9(13)15-8-7-12(4)6-5-10(14)11(2,3)16-12/h5-6H,7-8H2,1-4H3.
What are the key properties of 2-(2,6,6-trimethyl-5-oxopyran-2-yl)ethyl acetate?
2-(2,6,6-trimethyl-5-oxopyran-2-yl)ethyl acetate has a molecular weight of 226.27 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6,6-trimethyl-5-oxopyran-2-yl)ethyl acetate is sourced from PubChem (CID 11053346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).