methyl 2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate

C9H12O4 — CID 574573

IUPACmethyl 2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate
SMILESCOC(=O)C1C(C)=CC(=O)OC1C
InChIInChI=1S/C9H12O4/c1-5-4-7(10)13-6(2)8(5)9(11)12-3/h4,6,8H,1-3H3
InChIKeyPOSIJSIAUGPPJB-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.67
Rot. Bonds1

About methyl 2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate

methyl 2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate (PubChem CID 574573) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl 2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate
PubChem CID574573
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl 2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate
SMILESCOC(=O)C1C(C)=CC(=O)OC1C
InChIInChI=1S/C9H12O4/c1-5-4-7(10)13-6(2)8(5)9(11)12-3/h4,6,8H,1-3H3
InChIKeyPOSIJSIAUGPPJB-UHFFFAOYSA-N
XLogP0.67
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 ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Dimethyl 4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 304499
Dimethyl 7-Oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 12234536
(3,6-Dioxo-1,4-cyclohexadien-1-yl)methyl 3-methylbutanoate
CID 11379050
Diethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 13682857
dimethyl (1R,4S)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 10262521
Dimethyl 1-ethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 14493680
2,3,4-Trimethyl-2,3-dihydropyran-6-one
CID 10796832
Dimethyl 5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 69168247
4-Acetoxy-3-allyl-6-methyl-5,6-dihydro-2-pyrone
CID 15470476
Methyl (1R,2S)-2-(acetyloxy)cyclohex-3-ene-1-carboxylate
CID 71400673
ethyl 2-[(2S,6R)-2,6-diethyl-4-methyl-2,3-dihydropyran-6-yl]acetate
CID 71475982
ethyl 2-[(2S,6R)-4,6-dimethyl-2-propyl-2,3-dihydropyran-6-yl]acetate
CID 71478132

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate (CID 574573) is methyl 2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate is COC(=O)C1C(C)=CC(=O)OC1C.
What is the InChIKey of methyl 2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate?
The InChIKey is POSIJSIAUGPPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-5-4-7(10)13-6(2)8(5)9(11)12-3/h4,6,8H,1-3H3.
What are the key properties of methyl 2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate?
methyl 2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-6-oxo-2,3-dihydropyran-3-carboxylate is sourced from PubChem (CID 574573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).