methyl 3-[2-(3-methoxy-3-oxopropyl)-6-oxopyran-4-yl]propanoate

C13H16O6 — CID 162398312

IUPACmethyl 3-[2-(3-methoxy-3-oxopropyl)-6-oxopyran-4-yl]propanoate
SMILESCOC(=O)CCc1cc(CCC(=O)OC)oc(=O)c1
InChIInChI=1S/C13H16O6/c1-17-11(14)5-3-9-7-10(19-13(16)8-9)4-6-12(15)18-2/h7-8H,3-6H2,1-2H3
InChIKeyYWSUUSBQLPPWCR-UHFFFAOYSA-N
MW268.26 g/mol
LogP0.85
Rot. Bonds6

About methyl 3-[2-(3-methoxy-3-oxopropyl)-6-oxopyran-4-yl]propanoate

methyl 3-[2-(3-methoxy-3-oxopropyl)-6-oxopyran-4-yl]propanoate (PubChem CID 162398312) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is methyl 3-[2-(3-methoxy-3-oxopropyl)-6-oxopyran-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(3-methoxy-3-oxopropyl)-6-oxopyran-4-yl]propanoate
PubChem CID162398312
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Namemethyl 3-[2-(3-methoxy-3-oxopropyl)-6-oxopyran-4-yl]propanoate
SMILESCOC(=O)CCc1cc(CCC(=O)OC)oc(=O)c1
InChIInChI=1S/C13H16O6/c1-17-11(14)5-3-9-7-10(19-13(16)8-9)4-6-12(15)18-2/h7-8H,3-6H2,1-2H3
InChIKeyYWSUUSBQLPPWCR-UHFFFAOYSA-N
XLogP0.85
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-, methyl ester
CID 170485
6-Ethyl-3-(2-methylpropyl)-2H-pyran-2-one
CID 167669
3-(4-methoxy-2-oxo-2H-pyran-6-yl)-propanoic acid
CID 24123426
4-Methoxy-6-methyl-5-(3-oxobutyl)-2h-pyran-2-one
CID 102367320
6-Ethyl-4-hydroxy-3-propylpyran-2-one
CID 137654188
Delitpyrone D
CID 139588657
2H-Pyran-2-one, 6-butyl-4-methyl-
CID 12271151
Nocapyrone H
CID 71604594
Nocapyrone I
CID 71604595
Elijopyrone D
CID 21774263
Setosphapyrone D
CID 139590085
5-(E)-But-2-enylidene-3-propyl-5H-furan-2-one
CID 10035170

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-methoxy-3-oxopropyl)-6-oxopyran-4-yl]propanoate?
The IUPAC name of methyl 3-[2-(3-methoxy-3-oxopropyl)-6-oxopyran-4-yl]propanoate (CID 162398312) is methyl 3-[2-(3-methoxy-3-oxopropyl)-6-oxopyran-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(3-methoxy-3-oxopropyl)-6-oxopyran-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-(3-methoxy-3-oxopropyl)-6-oxopyran-4-yl]propanoate is COC(=O)CCc1cc(CCC(=O)OC)oc(=O)c1.
What is the InChIKey of methyl 3-[2-(3-methoxy-3-oxopropyl)-6-oxopyran-4-yl]propanoate?
The InChIKey is YWSUUSBQLPPWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-17-11(14)5-3-9-7-10(19-13(16)8-9)4-6-12(15)18-2/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 3-[2-(3-methoxy-3-oxopropyl)-6-oxopyran-4-yl]propanoate?
methyl 3-[2-(3-methoxy-3-oxopropyl)-6-oxopyran-4-yl]propanoate has a molecular weight of 268.26 g/mol, XLogP of 0.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-methoxy-3-oxopropyl)-6-oxopyran-4-yl]propanoate is sourced from PubChem (CID 162398312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).