5-O-ethyl 3-O-methyl 4-(2,6-dimethylhept-5-enyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C21H33NO4 — CID 10570716

IUPAC5-O-ethyl 3-O-methyl 4-(2,6-dimethylhept-5-enyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1CC(C)CCC=C(C)C
InChIInChI=1S/C21H33NO4/c1-8-26-21(24)19-16(6)22-15(5)18(20(23)25-7)17(19)12-14(4)11-9-10-13(2)3/h10,14,17,22H,8-9,11-12H2,1-7H3
InChIKeyDCCNWIUGWRIOMX-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.26
Rot. Bonds8

About 5-O-ethyl 3-O-methyl 4-(2,6-dimethylhept-5-enyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 4-(2,6-dimethylhept-5-enyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10570716) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 4-(2,6-dimethylhept-5-enyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 4-(2,6-dimethylhept-5-enyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10570716
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Name5-O-ethyl 3-O-methyl 4-(2,6-dimethylhept-5-enyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1CC(C)CCC=C(C)C
InChIInChI=1S/C21H33NO4/c1-8-26-21(24)19-16(6)22-15(5)18(20(23)25-7)17(19)12-14(4)11-9-10-13(2)3/h10,14,17,22H,8-9,11-12H2,1-7H3
InChIKeyDCCNWIUGWRIOMX-UHFFFAOYSA-N
XLogP4.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 4-(2,6-dimethylhept-5-enyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 4-(2,6-dimethylhept-5-enyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10570716) is 5-O-ethyl 3-O-methyl 4-(2,6-dimethylhept-5-enyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 4-(2,6-dimethylhept-5-enyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 4-(2,6-dimethylhept-5-enyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1CC(C)CCC=C(C)C.
What is the InChIKey of 5-O-ethyl 3-O-methyl 4-(2,6-dimethylhept-5-enyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is DCCNWIUGWRIOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-8-26-21(24)19-16(6)22-15(5)18(20(23)25-7)17(19)12-14(4)11-9-10-13(2)3/h10,14,17,22H,8-9,11-12H2,1-7H3.
What are the key properties of 5-O-ethyl 3-O-methyl 4-(2,6-dimethylhept-5-enyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 4-(2,6-dimethylhept-5-enyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 363.50 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 4-(2,6-dimethylhept-5-enyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10570716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).