ethane;4-methylbenzoic acid;3-methylpyridine-2-carboxylic acid

C19H27NO4 — CID 178019084

IUPACethane;4-methylbenzoic acid;3-methylpyridine-2-carboxylic acid
SMILESCC.CC.Cc1ccc(C(=O)O)cc1.Cc1cccnc1C(=O)O
InChIInChI=1S/C8H8O2.C7H7NO2.2C2H6/c1-6-2-4-7(5-3-6)8(9)10;1-5-3-2-4-8-6(5)7(9)10;2*1-2/h2-5H,1H3,(H,9,10);2-4H,1H3,(H,9,10);2*1-2H3
InChIKeyHVCLIFZMKOVNJW-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.83
Rot. Bonds2

About ethane;4-methylbenzoic acid;3-methylpyridine-2-carboxylic acid

ethane;4-methylbenzoic acid;3-methylpyridine-2-carboxylic acid (PubChem CID 178019084) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is ethane;4-methylbenzoic acid;3-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Nameethane;4-methylbenzoic acid;3-methylpyridine-2-carboxylic acid
PubChem CID178019084
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nameethane;4-methylbenzoic acid;3-methylpyridine-2-carboxylic acid
SMILESCC.CC.Cc1ccc(C(=O)O)cc1.Cc1cccnc1C(=O)O
InChIInChI=1S/C8H8O2.C7H7NO2.2C2H6/c1-6-2-4-7(5-3-6)8(9)10;1-5-3-2-4-8-6(5)7(9)10;2*1-2/h2-5H,1H3,(H,9,10);2-4H,1H3,(H,9,10);2*1-2H3
InChIKeyHVCLIFZMKOVNJW-UHFFFAOYSA-N
XLogP4.83
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methylbenzoic acid;3-methylpyridine-2-carboxylic acid?
The IUPAC name of ethane;4-methylbenzoic acid;3-methylpyridine-2-carboxylic acid (CID 178019084) is ethane;4-methylbenzoic acid;3-methylpyridine-2-carboxylic acid.
What is the SMILES notation for ethane;4-methylbenzoic acid;3-methylpyridine-2-carboxylic acid?
The canonical SMILES for ethane;4-methylbenzoic acid;3-methylpyridine-2-carboxylic acid is CC.CC.Cc1ccc(C(=O)O)cc1.Cc1cccnc1C(=O)O.
What is the InChIKey of ethane;4-methylbenzoic acid;3-methylpyridine-2-carboxylic acid?
The InChIKey is HVCLIFZMKOVNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C7H7NO2.2C2H6/c1-6-2-4-7(5-3-6)8(9)10;1-5-3-2-4-8-6(5)7(9)10;2*1-2/h2-5H,1H3,(H,9,10);2-4H,1H3,(H,9,10);2*1-2H3.
What are the key properties of ethane;4-methylbenzoic acid;3-methylpyridine-2-carboxylic acid?
ethane;4-methylbenzoic acid;3-methylpyridine-2-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 4.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methylbenzoic acid;3-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 178019084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).