(4-oxopyran-3-yl) 2,2-dimethylpropanoate

C10H12O4 — CID 5362562

IUPAC(4-oxopyran-3-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1coccc1=O
InChIInChI=1S/C10H12O4/c1-10(2,3)9(12)14-8-6-13-5-4-7(8)11/h4-6H,1-3H3
InChIKeyGWWQTICANSXHJY-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.59
Rot. Bonds1

About (4-oxopyran-3-yl) 2,2-dimethylpropanoate

(4-oxopyran-3-yl) 2,2-dimethylpropanoate (PubChem CID 5362562) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (4-oxopyran-3-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-oxopyran-3-yl) 2,2-dimethylpropanoate
PubChem CID5362562
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(4-oxopyran-3-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1coccc1=O
InChIInChI=1S/C10H12O4/c1-10(2,3)9(12)14-8-6-13-5-4-7(8)11/h4-6H,1-3H3
InChIKeyGWWQTICANSXHJY-UHFFFAOYSA-N
XLogP1.59
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 3354132
2-methyl-3-(1-oxopropoxy)-4H-pyran-4-one
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(E)-4-Ethoxy-2-oxo-but-3-enoic acid ethyl ester
CID 6421788
2-Methyl-4-oxo-4H-pyran-3-yl acetate
CID 120048
Ethyl maltol isobutyrate
CID 71587819
4-oxo-4H-pyran-3-yl acetate
CID 12514406
Methyl (e)-4-methoxy-2-oxobut-3-enoate
CID 11194402
Methyl 4-ethoxy-2-oxobut-3-enoate
CID 14265686
4-Oxo-4H-pyran-3-yl isobutyrate
CID 3023313
methyl (E)-4-[(2-methylpropan-2-yl)oxy]-2-oxobut-3-enoate
CID 10867050
2-Oxobut-3-enyl 2,2-dimethylpropanoate
CID 46915322
ethyl (Z)-4-ethoxy-2-oxobut-3-enoate
CID 97305013

Frequently Asked Questions

What is the IUPAC name of (4-oxopyran-3-yl) 2,2-dimethylpropanoate?
The IUPAC name of (4-oxopyran-3-yl) 2,2-dimethylpropanoate (CID 5362562) is (4-oxopyran-3-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (4-oxopyran-3-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (4-oxopyran-3-yl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1coccc1=O.
What is the InChIKey of (4-oxopyran-3-yl) 2,2-dimethylpropanoate?
The InChIKey is GWWQTICANSXHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-10(2,3)9(12)14-8-6-13-5-4-7(8)11/h4-6H,1-3H3.
What are the key properties of (4-oxopyran-3-yl) 2,2-dimethylpropanoate?
(4-oxopyran-3-yl) 2,2-dimethylpropanoate has a molecular weight of 196.20 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyran-3-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 5362562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).