ethyl 2,4-dimethyl-6-oxo-5-prop-2-enylpyran-3-carboxylate

C13H16O4 — CID 101410525

IUPACethyl 2,4-dimethyl-6-oxo-5-prop-2-enylpyran-3-carboxylate
SMILESC=CCc1c(C)c(C(=O)OCC)c(C)oc1=O
InChIInChI=1S/C13H16O4/c1-5-7-10-8(3)11(13(15)16-6-2)9(4)17-12(10)14/h5H,1,6-7H2,2-4H3
InChIKeyYFYOTZIUNWVRKD-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.16
Rot. Bonds4

About ethyl 2,4-dimethyl-6-oxo-5-prop-2-enylpyran-3-carboxylate

ethyl 2,4-dimethyl-6-oxo-5-prop-2-enylpyran-3-carboxylate (PubChem CID 101410525) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-6-oxo-5-prop-2-enylpyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-6-oxo-5-prop-2-enylpyran-3-carboxylate
PubChem CID101410525
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl 2,4-dimethyl-6-oxo-5-prop-2-enylpyran-3-carboxylate
SMILESC=CCc1c(C)c(C(=O)OCC)c(C)oc1=O
InChIInChI=1S/C13H16O4/c1-5-7-10-8(3)11(13(15)16-6-2)9(4)17-12(10)14/h5H,1,6-7H2,2-4H3
InChIKeyYFYOTZIUNWVRKD-UHFFFAOYSA-N
XLogP2.16
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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 (7E)-7-(2E)-2-buten-1-ylidene-1,7-dihydro-1-oxocyclopenta(c)pyran-4-carboxylate
CID 5281541
Pyrenocine A
CID 6312351
Kava
CID 5281052
Placidene C
CID 11481458
Nigerapyrone D
CID 53483953
Nigerapyrone E
CID 53483954
Nigerapyrone C
CID 53493728
2H-Pyran-2-one, 4-methoxy-5-methyl-6-propyl-
CID 11309896
2H,5H-Pyrano[4,3-b]pyran-2,5-dione, 4,7-dimethyl-
CID 136944

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-6-oxo-5-prop-2-enylpyran-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-6-oxo-5-prop-2-enylpyran-3-carboxylate (CID 101410525) is ethyl 2,4-dimethyl-6-oxo-5-prop-2-enylpyran-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-6-oxo-5-prop-2-enylpyran-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-6-oxo-5-prop-2-enylpyran-3-carboxylate is C=CCc1c(C)c(C(=O)OCC)c(C)oc1=O.
What is the InChIKey of ethyl 2,4-dimethyl-6-oxo-5-prop-2-enylpyran-3-carboxylate?
The InChIKey is YFYOTZIUNWVRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-5-7-10-8(3)11(13(15)16-6-2)9(4)17-12(10)14/h5H,1,6-7H2,2-4H3.
What are the key properties of ethyl 2,4-dimethyl-6-oxo-5-prop-2-enylpyran-3-carboxylate?
ethyl 2,4-dimethyl-6-oxo-5-prop-2-enylpyran-3-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-6-oxo-5-prop-2-enylpyran-3-carboxylate is sourced from PubChem (CID 101410525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).