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

C16H25NO4 — CID 22105851

IUPAC4-heptan-3-yl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCCCCC(CC)C1C(C(=O)O)=C(C)NC(C)=C1C(=O)O
InChIInChI=1S/C16H25NO4/c1-5-7-8-11(6-2)14-12(15(18)19)9(3)17-10(4)13(14)16(20)21/h11,14,17H,5-8H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyCZFOLBDLMDBGEI-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.14
Rot. Bonds7

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

4-heptan-3-yl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 22105851) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-heptan-3-yl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-heptan-3-yl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID22105851
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name4-heptan-3-yl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCCCCC(CC)C1C(C(=O)O)=C(C)NC(C)=C1C(=O)O
InChIInChI=1S/C16H25NO4/c1-5-7-8-11(6-2)14-12(15(18)19)9(3)17-10(4)13(14)16(20)21/h11,14,17H,5-8H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyCZFOLBDLMDBGEI-UHFFFAOYSA-N
XLogP3.14
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-hexyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 67652768
(5-carboxyoxy-2-heptan-3-yl-1,3-dioxan-5-yl) hydrogen carbonate
CID 23199352
ethyl (1R,6S)-6-[(3R)-heptan-3-yl]-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 11869665
3,5-diethylnonan-4-one
CID 115785527
ethane;2-hydroxyhexanoic acid
CID 20976061
(2R)-2-chlorohexanoic acid
CID 12732681
2-butylpropanedioic acid;dihydrochloride
CID 87134690
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
bis(2-ethylhexanoic acid);manganese(3+)
CID 175736722
bis(2-ethylhexanoic acid);manganese
CID 173402583
2-ethylhexanoic acid;palladium(2+)
CID 18629949
copper 2-ethylhexanoic acid
CID 54604905

Frequently Asked Questions

What is the IUPAC name of 4-heptan-3-yl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-heptan-3-yl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 22105851) is 4-heptan-3-yl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-heptan-3-yl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-heptan-3-yl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is CCCCC(CC)C1C(C(=O)O)=C(C)NC(C)=C1C(=O)O.
What is the InChIKey of 4-heptan-3-yl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is CZFOLBDLMDBGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-5-7-8-11(6-2)14-12(15(18)19)9(3)17-10(4)13(14)16(20)21/h11,14,17H,5-8H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 4-heptan-3-yl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
4-heptan-3-yl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 295.38 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptan-3-yl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 22105851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).