(6,6-dimethyl-5-oxo-2H-pyran-2-yl) acetate

C9H12O4 — CID 12042631

IUPAC(6,6-dimethyl-5-oxo-2H-pyran-2-yl) acetate
SMILESCC(=O)OC1C=CC(=O)C(C)(C)O1
InChIInChI=1S/C9H12O4/c1-6(10)12-8-5-4-7(11)9(2,3)13-8/h4-5,8H,1-3H3
InChIKeyLYBCHOATZZWYGP-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.81
Rot. Bonds1

About (6,6-dimethyl-5-oxo-2H-pyran-2-yl) acetate

(6,6-dimethyl-5-oxo-2H-pyran-2-yl) acetate (PubChem CID 12042631) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (6,6-dimethyl-5-oxo-2H-pyran-2-yl) acetate.

Molecular Properties

Compound Name(6,6-dimethyl-5-oxo-2H-pyran-2-yl) acetate
PubChem CID12042631
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(6,6-dimethyl-5-oxo-2H-pyran-2-yl) acetate
SMILESCC(=O)OC1C=CC(=O)C(C)(C)O1
InChIInChI=1S/C9H12O4/c1-6(10)12-8-5-4-7(11)9(2,3)13-8/h4-5,8H,1-3H3
InChIKeyLYBCHOATZZWYGP-UHFFFAOYSA-N
XLogP0.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2H-Pyran-3(6H)-one, 2-ethyl-6-methoxy-
CID 332602
[(2S,6R)-2-isopropoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 11402978
[(2S,6R)-2-isopentyloxy-5-oxo-2H-pyran-6-yl]methyl acetate
CID 53249073
[(2S,6R)-2-butoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 53305266
[(2R,6R)-2-tert-butoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 53305268
[(2S,6R)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl acetate
CID 53305412
[(2R,6R)-2-tert-butoxy-5-oxo-2H-pyran-6-yl]methyl acetate
CID 53305415
[(2S,6R)-2-methoxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 54582354
Methyl 2,3,6-trideoxy-alpha-glycero-hex-2-enopyranosid-4-ulose
CID 3082380
6-Acetoxy-2H-pyran-3(6H)-one
CID 11116290
2-methyl-6-acetoxy-3-oxo-3,6-dihydro-2H-pyran
CID 13031642
4-Oxo-5-methoxy-2-penten-5-olide
CID 86145415

Frequently Asked Questions

What is the IUPAC name of (6,6-dimethyl-5-oxo-2H-pyran-2-yl) acetate?
The IUPAC name of (6,6-dimethyl-5-oxo-2H-pyran-2-yl) acetate (CID 12042631) is (6,6-dimethyl-5-oxo-2H-pyran-2-yl) acetate.
What is the SMILES notation for (6,6-dimethyl-5-oxo-2H-pyran-2-yl) acetate?
The canonical SMILES for (6,6-dimethyl-5-oxo-2H-pyran-2-yl) acetate is CC(=O)OC1C=CC(=O)C(C)(C)O1.
What is the InChIKey of (6,6-dimethyl-5-oxo-2H-pyran-2-yl) acetate?
The InChIKey is LYBCHOATZZWYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-6(10)12-8-5-4-7(11)9(2,3)13-8/h4-5,8H,1-3H3.
What are the key properties of (6,6-dimethyl-5-oxo-2H-pyran-2-yl) acetate?
(6,6-dimethyl-5-oxo-2H-pyran-2-yl) acetate has a molecular weight of 184.19 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dimethyl-5-oxo-2H-pyran-2-yl) acetate is sourced from PubChem (CID 12042631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).