1-iodo-2,6-dimethyl-4-pentyl-2,3-dihydropyridine-3,4-dicarboxylic acid

C14H22INO4 — CID 88655758

IUPAC1-iodo-2,6-dimethyl-4-pentyl-2,3-dihydropyridine-3,4-dicarboxylic acid
SMILESCCCCCC1(C(=O)O)C=C(C)N(I)C(C)C1C(=O)O
InChIInChI=1S/C14H22INO4/c1-4-5-6-7-14(13(19)20)8-9(2)16(15)10(3)11(14)12(17)18/h8,10-11H,4-7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyYCCFMKFKOUGDPC-UHFFFAOYSA-N
MW395.24 g/mol
LogP3.30
Rot. Bonds6

About 1-iodo-2,6-dimethyl-4-pentyl-2,3-dihydropyridine-3,4-dicarboxylic acid

1-iodo-2,6-dimethyl-4-pentyl-2,3-dihydropyridine-3,4-dicarboxylic acid (PubChem CID 88655758) has the molecular formula C14H22INO4 and a molecular weight of 395.24 g/mol. Its IUPAC name is 1-iodo-2,6-dimethyl-4-pentyl-2,3-dihydropyridine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-iodo-2,6-dimethyl-4-pentyl-2,3-dihydropyridine-3,4-dicarboxylic acid
PubChem CID88655758
Molecular FormulaC14H22INO4
Molecular Weight395.24 g/mol
Exact Mass395.06
IUPAC Name1-iodo-2,6-dimethyl-4-pentyl-2,3-dihydropyridine-3,4-dicarboxylic acid
SMILESCCCCCC1(C(=O)O)C=C(C)N(I)C(C)C1C(=O)O
InChIInChI=1S/C14H22INO4/c1-4-5-6-7-14(13(19)20)8-9(2)16(15)10(3)11(14)12(17)18/h8,10-11H,4-7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyYCCFMKFKOUGDPC-UHFFFAOYSA-N
XLogP3.30
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-decylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 67747019
3-(diaminomethylideneamino)-6-hydroxy-1-pentylcyclohexa-2,4-diene-1-carboxylic acid
CID 154257673
1-heptyl-2-methylcyclopropane-1-carboxylic acid
CID 70266688
3-decyl-1-octylcyclohexa-2,5-diene-1,4-dicarboxylic acid
CID 70149268
4-methylcyclohex-4-ene-1,2-dicarboxylic acid;4-methyl-1,2-dioctylcyclohex-4-ene-1,2-dicarboxylic acid
CID 161253424
1,2,5-trioctylcyclohexa-3,5-diene-1,2,4-tricarboxylic acid
CID 90093268
5-dodecyl-1,2-di(undecyl)cyclohexa-3,5-diene-1,2,4-tricarboxylic acid
CID 70398523
icosane;oxalic acid
CID 175691290
1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 174885576
carbonic acid;bis(hexane)
CID 173367789
3,4,5,6-tetrabromo-1,2-dioctylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 70247389
phosphoric acid;2,3,4-trimethyl-1-tetradecyl-2H-imidazole
CID 175528314

Frequently Asked Questions

What is the IUPAC name of 1-iodo-2,6-dimethyl-4-pentyl-2,3-dihydropyridine-3,4-dicarboxylic acid?
The IUPAC name of 1-iodo-2,6-dimethyl-4-pentyl-2,3-dihydropyridine-3,4-dicarboxylic acid (CID 88655758) is 1-iodo-2,6-dimethyl-4-pentyl-2,3-dihydropyridine-3,4-dicarboxylic acid.
What is the SMILES notation for 1-iodo-2,6-dimethyl-4-pentyl-2,3-dihydropyridine-3,4-dicarboxylic acid?
The canonical SMILES for 1-iodo-2,6-dimethyl-4-pentyl-2,3-dihydropyridine-3,4-dicarboxylic acid is CCCCCC1(C(=O)O)C=C(C)N(I)C(C)C1C(=O)O.
What is the InChIKey of 1-iodo-2,6-dimethyl-4-pentyl-2,3-dihydropyridine-3,4-dicarboxylic acid?
The InChIKey is YCCFMKFKOUGDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22INO4/c1-4-5-6-7-14(13(19)20)8-9(2)16(15)10(3)11(14)12(17)18/h8,10-11H,4-7H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 1-iodo-2,6-dimethyl-4-pentyl-2,3-dihydropyridine-3,4-dicarboxylic acid?
1-iodo-2,6-dimethyl-4-pentyl-2,3-dihydropyridine-3,4-dicarboxylic acid has a molecular weight of 395.24 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2,6-dimethyl-4-pentyl-2,3-dihydropyridine-3,4-dicarboxylic acid is sourced from PubChem (CID 88655758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).