methyl 2,6,6-trimethylpyran-3-carboxylate

C10H14O3 — CID 11084510

IUPACmethyl 2,6,6-trimethylpyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(C)(C)C=C1
InChIInChI=1S/C10H14O3/c1-7-8(9(11)12-4)5-6-10(2,3)13-7/h5-6H,1-4H3
InChIKeyBDOVYIWZKIPMKY-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.80
Rot. Bonds1

About methyl 2,6,6-trimethylpyran-3-carboxylate

methyl 2,6,6-trimethylpyran-3-carboxylate (PubChem CID 11084510) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl 2,6,6-trimethylpyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,6,6-trimethylpyran-3-carboxylate
PubChem CID11084510
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namemethyl 2,6,6-trimethylpyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(C)(C)C=C1
InChIInChI=1S/C10H14O3/c1-7-8(9(11)12-4)5-6-10(2,3)13-7/h5-6H,1-4H3
InChIKeyBDOVYIWZKIPMKY-UHFFFAOYSA-N
XLogP1.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Mesitene lactone
CID 12662
2H-Pyran-2-one, 4-methyl-6-(1-methylethyl)-
CID 162589
2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-, methyl ester
CID 170485
ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
CID 76918
Nectriapyrone
CID 5358550
Placidene C
CID 11481458
Nigerapyrone D
CID 53483953
Nigerapyrone E
CID 53483954
Nigerapyrone C
CID 53493728
4-Methyl-6-(2-methylprop-1-en-1-yl)-2H-pyran-2-one
CID 13480869
2H-Pyran-2-one, 4-methoxy-5-methyl-6-propyl-
CID 11309896
3-methyl-2H-furo(2,3-c)pyran-2-one
CID 11469158

Frequently Asked Questions

What is the IUPAC name of methyl 2,6,6-trimethylpyran-3-carboxylate?
The IUPAC name of methyl 2,6,6-trimethylpyran-3-carboxylate (CID 11084510) is methyl 2,6,6-trimethylpyran-3-carboxylate.
What is the SMILES notation for methyl 2,6,6-trimethylpyran-3-carboxylate?
The canonical SMILES for methyl 2,6,6-trimethylpyran-3-carboxylate is COC(=O)C1=C(C)OC(C)(C)C=C1.
What is the InChIKey of methyl 2,6,6-trimethylpyran-3-carboxylate?
The InChIKey is BDOVYIWZKIPMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7-8(9(11)12-4)5-6-10(2,3)13-7/h5-6H,1-4H3.
What are the key properties of methyl 2,6,6-trimethylpyran-3-carboxylate?
methyl 2,6,6-trimethylpyran-3-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6,6-trimethylpyran-3-carboxylate is sourced from PubChem (CID 11084510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).