4-(2-methyl-4-pyridinyl)oxane-4-carboxylic acid

C12H15NO3 — CID 96790013

IUPAC4-(2-methyl-4-pyridinyl)oxane-4-carboxylic acid
SMILESCc1cc(C2(C(=O)O)CCOCC2)ccn1
InChIInChI=1S/C12H15NO3/c1-9-8-10(2-5-13-9)12(11(14)15)3-6-16-7-4-12/h2,5,8H,3-4,6-7H2,1H3,(H,14,15)
InChIKeyXFVPSNTWHVZMAD-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.52
Rot. Bonds2

About 4-(2-methyl-4-pyridinyl)oxane-4-carboxylic acid

4-(2-methyl-4-pyridinyl)oxane-4-carboxylic acid (PubChem CID 96790013) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-(2-methyl-4-pyridinyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-methyl-4-pyridinyl)oxane-4-carboxylic acid
PubChem CID96790013
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4-(2-methyl-4-pyridinyl)oxane-4-carboxylic acid
SMILESCc1cc(C2(C(=O)O)CCOCC2)ccn1
InChIInChI=1S/C12H15NO3/c1-9-8-10(2-5-13-9)12(11(14)15)3-6-16-7-4-12/h2,5,8H,3-4,6-7H2,1H3,(H,14,15)
InChIKeyXFVPSNTWHVZMAD-UHFFFAOYSA-N
XLogP1.52
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-4-pyridinyl)oxane-4-carboxylic acid?
The IUPAC name of 4-(2-methyl-4-pyridinyl)oxane-4-carboxylic acid (CID 96790013) is 4-(2-methyl-4-pyridinyl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(2-methyl-4-pyridinyl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(2-methyl-4-pyridinyl)oxane-4-carboxylic acid is Cc1cc(C2(C(=O)O)CCOCC2)ccn1.
What is the InChIKey of 4-(2-methyl-4-pyridinyl)oxane-4-carboxylic acid?
The InChIKey is XFVPSNTWHVZMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-9-8-10(2-5-13-9)12(11(14)15)3-6-16-7-4-12/h2,5,8H,3-4,6-7H2,1H3,(H,14,15).
What are the key properties of 4-(2-methyl-4-pyridinyl)oxane-4-carboxylic acid?
4-(2-methyl-4-pyridinyl)oxane-4-carboxylic acid has a molecular weight of 221.26 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-4-pyridinyl)oxane-4-carboxylic acid is sourced from PubChem (CID 96790013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).