4-hexyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

C15H23NO4 — CID 67652768

IUPAC4-hexyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCCCCCCC1C(C(=O)O)=C(C)NC(C)=C1C(=O)O
InChIInChI=1S/C15H23NO4/c1-4-5-6-7-8-11-12(14(17)18)9(2)16-10(3)13(11)15(19)20/h11,16H,4-8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyXZCAITHFZCYGJM-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.89
Rot. Bonds7

About 4-hexyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

4-hexyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 67652768) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 4-hexyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-hexyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID67652768
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name4-hexyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCCCCCCC1C(C(=O)O)=C(C)NC(C)=C1C(=O)O
InChIInChI=1S/C15H23NO4/c1-4-5-6-7-8-11-12(14(17)18)9(2)16-10(3)13(11)15(19)20/h11,16H,4-8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyXZCAITHFZCYGJM-UHFFFAOYSA-N
XLogP2.89
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-heptan-3-yl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 22105851
2,5-di(docosyl)-7-oxabicyclo[4.1.0]hept-3-ene-3,4-dicarboxylic acid
CID 88754204
ethyl 6-methyl-4-octyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 102498027
ethyl (4R)-6-methyl-2-oxo-4-undecyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98131682
ethyl (4R)-4-heptyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92905967
3-hexyl-2-methylcyclobutene-1-carboxylic acid
CID 22131475
4-(2-butoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 173370763
(2R)-4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylic acid
CID 26210710
4,4-diacetyl-5-dodecylimidazolidin-2-one
CID 154266735
icosane;oxalic acid
CID 175691290
acetic acid;decane
CID 172853582
acetic acid;nonane
CID 174272180

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-hexyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 67652768) is 4-hexyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-hexyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-hexyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is CCCCCCC1C(C(=O)O)=C(C)NC(C)=C1C(=O)O.
What is the InChIKey of 4-hexyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is XZCAITHFZCYGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-4-5-6-7-8-11-12(14(17)18)9(2)16-10(3)13(11)15(19)20/h11,16H,4-8H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 4-hexyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
4-hexyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 281.35 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 67652768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).