diethyl 3-butoxy-1-(1,3-dioxolan-2-ylmethyl)-4-oxopyridine-2,5-dicarboxylate

C19H27NO8 — CID 130359984

IUPACdiethyl 3-butoxy-1-(1,3-dioxolan-2-ylmethyl)-4-oxopyridine-2,5-dicarboxylate
SMILESCCCCOc1c(C(=O)OCC)n(CC2OCCO2)cc(C(=O)OCC)c1=O
InChIInChI=1S/C19H27NO8/c1-4-7-8-28-17-15(19(23)25-6-3)20(12-14-26-9-10-27-14)11-13(16(17)21)18(22)24-5-2/h11,14H,4-10,12H2,1-3H3
InChIKeyVNWOAAOGRKVPPX-UHFFFAOYSA-N
MW397.42 g/mol
LogP1.75
Rot. Bonds10

About diethyl 3-butoxy-1-(1,3-dioxolan-2-ylmethyl)-4-oxopyridine-2,5-dicarboxylate

diethyl 3-butoxy-1-(1,3-dioxolan-2-ylmethyl)-4-oxopyridine-2,5-dicarboxylate (PubChem CID 130359984) has the molecular formula C19H27NO8 and a molecular weight of 397.42 g/mol. Its IUPAC name is diethyl 3-butoxy-1-(1,3-dioxolan-2-ylmethyl)-4-oxopyridine-2,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-butoxy-1-(1,3-dioxolan-2-ylmethyl)-4-oxopyridine-2,5-dicarboxylate
PubChem CID130359984
Molecular FormulaC19H27NO8
Molecular Weight397.42 g/mol
Exact Mass397.17
IUPAC Namediethyl 3-butoxy-1-(1,3-dioxolan-2-ylmethyl)-4-oxopyridine-2,5-dicarboxylate
SMILESCCCCOc1c(C(=O)OCC)n(CC2OCCO2)cc(C(=O)OCC)c1=O
InChIInChI=1S/C19H27NO8/c1-4-7-8-28-17-15(19(23)25-6-3)20(12-14-26-9-10-27-14)11-13(16(17)21)18(22)24-5-2/h11,14H,4-10,12H2,1-3H3
InChIKeyVNWOAAOGRKVPPX-UHFFFAOYSA-N
XLogP1.75
TPSA102.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-9-butoxy-3-[(1R,3S)-3-methylcyclopentyl]-1,8-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-7-carboxylate
CID 90328484
3-butoxy-5-ethoxycarbonyl-4-oxopyran-2-carboxylic acid
CID 87411877
ethyl (11S)-5-butoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate
CID 90328291
5-bromo-6-ethoxycarbonyl-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxylic acid
CID 142563819
ethyl 5-butoxy-6-(4-methyl-1,3-dioxetan-2-yl)-4-oxopyran-3-carboxylate
CID 87412030
ethyl (2R,7R)-11-butoxy-7-(difluoromethyl)-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxylate
CID 121425122
ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 783417
diethyl 4-oxo-1-(2-oxoethyl)-3-phenylmethoxypyridine-2,5-dicarboxylate
CID 129129880
ethyl (1R,11R,12S)-5-butoxy-14,14-difluoro-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxylate
CID 90328295
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
ethyl 8-fluoro-1-(oxiran-2-ylmethyl)-4-oxoquinoline-3-carboxylate
CID 71624259

Frequently Asked Questions

What is the IUPAC name of diethyl 3-butoxy-1-(1,3-dioxolan-2-ylmethyl)-4-oxopyridine-2,5-dicarboxylate?
The IUPAC name of diethyl 3-butoxy-1-(1,3-dioxolan-2-ylmethyl)-4-oxopyridine-2,5-dicarboxylate (CID 130359984) is diethyl 3-butoxy-1-(1,3-dioxolan-2-ylmethyl)-4-oxopyridine-2,5-dicarboxylate.
What is the SMILES notation for diethyl 3-butoxy-1-(1,3-dioxolan-2-ylmethyl)-4-oxopyridine-2,5-dicarboxylate?
The canonical SMILES for diethyl 3-butoxy-1-(1,3-dioxolan-2-ylmethyl)-4-oxopyridine-2,5-dicarboxylate is CCCCOc1c(C(=O)OCC)n(CC2OCCO2)cc(C(=O)OCC)c1=O.
What is the InChIKey of diethyl 3-butoxy-1-(1,3-dioxolan-2-ylmethyl)-4-oxopyridine-2,5-dicarboxylate?
The InChIKey is VNWOAAOGRKVPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO8/c1-4-7-8-28-17-15(19(23)25-6-3)20(12-14-26-9-10-27-14)11-13(16(17)21)18(22)24-5-2/h11,14H,4-10,12H2,1-3H3.
What are the key properties of diethyl 3-butoxy-1-(1,3-dioxolan-2-ylmethyl)-4-oxopyridine-2,5-dicarboxylate?
diethyl 3-butoxy-1-(1,3-dioxolan-2-ylmethyl)-4-oxopyridine-2,5-dicarboxylate has a molecular weight of 397.42 g/mol, XLogP of 1.75, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-butoxy-1-(1,3-dioxolan-2-ylmethyl)-4-oxopyridine-2,5-dicarboxylate is sourced from PubChem (CID 130359984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).