dimethyl 4-ethenyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C13H17NO4 — CID 4644958

IUPACdimethyl 4-ethenyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CC1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC
InChIInChI=1S/C13H17NO4/c1-6-9-10(12(15)17-4)7(2)14-8(3)11(9)13(16)18-5/h6,9,14H,1H2,2-5H3
InChIKeySFVZXLRXEINXBC-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.29
Rot. Bonds3

About dimethyl 4-ethenyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-ethenyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 4644958) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is dimethyl 4-ethenyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-ethenyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID4644958
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namedimethyl 4-ethenyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CC1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC
InChIInChI=1S/C13H17NO4/c1-6-9-10(12(15)17-4)7(2)14-8(3)11(9)13(16)18-5/h6,9,14H,1H2,2-5H3
InChIKeySFVZXLRXEINXBC-UHFFFAOYSA-N
XLogP1.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10520258
3-O-methyl 5-O-propan-2-yl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 150294238
methyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2907479
dimethyl 4-(3-bromo-4-prop-2-enoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 5217458
3-O-ethyl 5-O-methyl (3S,4R)-4,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 10635830
methyl 4-ethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 89362086
methyl 4-tert-butyl-6-methyl-2-methylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 89042176
methyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2728918
4-O-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 4858055
4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]benzoic acid
CID 19176749
(4R)-5-methoxycarbonyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 15004146
dimethyl 2-methyl-6-(prop-2-enyliminomethyl)-4-thiophen-2-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10689875

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-ethenyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-ethenyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 4644958) is dimethyl 4-ethenyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-ethenyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-ethenyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is C=CC1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC.
What is the InChIKey of dimethyl 4-ethenyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is SFVZXLRXEINXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-6-9-10(12(15)17-4)7(2)14-8(3)11(9)13(16)18-5/h6,9,14H,1H2,2-5H3.
What are the key properties of dimethyl 4-ethenyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-ethenyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 251.28 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-ethenyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 4644958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).