3-heptoxy-6-methylpyridine-2-carboxylic acid

C14H21NO3 — CID 79156653

IUPAC3-heptoxy-6-methylpyridine-2-carboxylic acid
SMILESCCCCCCCOc1ccc(C)nc1C(=O)O
InChIInChI=1S/C14H21NO3/c1-3-4-5-6-7-10-18-12-9-8-11(2)15-13(12)14(16)17/h8-9H,3-7,10H2,1-2H3,(H,16,17)
InChIKeyRPJXIPCITMJYJD-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.44
Rot. Bonds8

About 3-heptoxy-6-methylpyridine-2-carboxylic acid

3-heptoxy-6-methylpyridine-2-carboxylic acid (PubChem CID 79156653) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-heptoxy-6-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-heptoxy-6-methylpyridine-2-carboxylic acid
PubChem CID79156653
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-heptoxy-6-methylpyridine-2-carboxylic acid
SMILESCCCCCCCOc1ccc(C)nc1C(=O)O
InChIInChI=1S/C14H21NO3/c1-3-4-5-6-7-10-18-12-9-8-11(2)15-13(12)14(16)17/h8-9H,3-7,10H2,1-2H3,(H,16,17)
InChIKeyRPJXIPCITMJYJD-UHFFFAOYSA-N
XLogP3.44
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hexoxy-6-methylpyridine-2-carboxylic acid
CID 79156664
3-(3-methoxypropoxy)-6-methylpyridine-2-carboxylic acid
CID 79158863
3-[2-(2-methoxyethoxy)ethoxy]-6-methylpyridine-2-carboxylic acid
CID 79157238
6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pyridine-2-carboxylic acid
CID 112589611
6-methyl-3-[2-(trifluoromethoxy)ethoxy]pyridine-2-carboxylic acid
CID 79157623
6-methyl-3-(2-methylbutoxy)pyridine-2-carboxylic acid
CID 79158533
3-(6-methyl-3-pentoxy-2-pyridinyl)prop-2-enoic acid
CID 79169473
3-[2-[ethyl(methyl)amino]-2-oxoethoxy]-6-methylpyridine-2-carboxylic acid
CID 79156299
3,4-di(tridecoxy)benzoic acid
CID 66940296
3-(cyclobutylmethoxy)-6-methylpyridine-2-carboxylic acid
CID 79157043
5-hexoxy-2-methylquinolin-8-ol
CID 101001926
6-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]pyridine-2-carboxylic acid
CID 79158538

Frequently Asked Questions

What is the IUPAC name of 3-heptoxy-6-methylpyridine-2-carboxylic acid?
The IUPAC name of 3-heptoxy-6-methylpyridine-2-carboxylic acid (CID 79156653) is 3-heptoxy-6-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 3-heptoxy-6-methylpyridine-2-carboxylic acid?
The canonical SMILES for 3-heptoxy-6-methylpyridine-2-carboxylic acid is CCCCCCCOc1ccc(C)nc1C(=O)O.
What is the InChIKey of 3-heptoxy-6-methylpyridine-2-carboxylic acid?
The InChIKey is RPJXIPCITMJYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-4-5-6-7-10-18-12-9-8-11(2)15-13(12)14(16)17/h8-9H,3-7,10H2,1-2H3,(H,16,17).
What are the key properties of 3-heptoxy-6-methylpyridine-2-carboxylic acid?
3-heptoxy-6-methylpyridine-2-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptoxy-6-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 79156653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).