methyl 2,6-dimethyl-2H-pyran-5-carboxylate

C9H12O3 — CID 10888308

IUPACmethyl 2,6-dimethyl-2H-pyran-5-carboxylate
SMILESCOC(=O)C1=C(C)OC(C)C=C1
InChIInChI=1S/C9H12O3/c1-6-4-5-8(7(2)12-6)9(10)11-3/h4-6H,1-3H3
InChIKeyGEHNNJBHMGFWPS-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.41
Rot. Bonds1

About methyl 2,6-dimethyl-2H-pyran-5-carboxylate

methyl 2,6-dimethyl-2H-pyran-5-carboxylate (PubChem CID 10888308) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 2,6-dimethyl-2H-pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-dimethyl-2H-pyran-5-carboxylate
PubChem CID10888308
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 2,6-dimethyl-2H-pyran-5-carboxylate
SMILESCOC(=O)C1=C(C)OC(C)C=C1
InChIInChI=1S/C9H12O3/c1-6-4-5-8(7(2)12-6)9(10)11-3/h4-6H,1-3H3
InChIKeyGEHNNJBHMGFWPS-UHFFFAOYSA-N
XLogP1.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.41
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
Methyl coumalate
CID 80113
Kava
CID 5281052
Placidene C
CID 11481458
Nigerapyrone D
CID 53483953
Nigerapyrone E
CID 53483954
Nigerapyrone C
CID 53493728
3-[(E)-3-hydroxybut-1-enyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one
CID 86573697

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dimethyl-2H-pyran-5-carboxylate?
The IUPAC name of methyl 2,6-dimethyl-2H-pyran-5-carboxylate (CID 10888308) is methyl 2,6-dimethyl-2H-pyran-5-carboxylate.
What is the SMILES notation for methyl 2,6-dimethyl-2H-pyran-5-carboxylate?
The canonical SMILES for methyl 2,6-dimethyl-2H-pyran-5-carboxylate is COC(=O)C1=C(C)OC(C)C=C1.
What is the InChIKey of methyl 2,6-dimethyl-2H-pyran-5-carboxylate?
The InChIKey is GEHNNJBHMGFWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6-4-5-8(7(2)12-6)9(10)11-3/h4-6H,1-3H3.
What are the key properties of methyl 2,6-dimethyl-2H-pyran-5-carboxylate?
methyl 2,6-dimethyl-2H-pyran-5-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dimethyl-2H-pyran-5-carboxylate is sourced from PubChem (CID 10888308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).