3-(3-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid

C15H19NO3 — CID 79169558

IUPAC3-(3-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid
SMILESCc1ccc(OC2CCCCC2)c(C=CC(=O)O)n1
InChIInChI=1S/C15H19NO3/c1-11-7-9-14(13(16-11)8-10-15(17)18)19-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H,17,18)
InChIKeyCTNVOXBGFPBVRI-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.20
Rot. Bonds4

About 3-(3-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid

3-(3-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid (PubChem CID 79169558) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-(3-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid
PubChem CID79169558
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name3-(3-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid
SMILESCc1ccc(OC2CCCCC2)c(C=CC(=O)O)n1
InChIInChI=1S/C15H19NO3/c1-11-7-9-14(13(16-11)8-10-15(17)18)19-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H,17,18)
InChIKeyCTNVOXBGFPBVRI-UHFFFAOYSA-N
XLogP3.20
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid?
The IUPAC name of 3-(3-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid (CID 79169558) is 3-(3-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid is Cc1ccc(OC2CCCCC2)c(C=CC(=O)O)n1.
What is the InChIKey of 3-(3-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid?
The InChIKey is CTNVOXBGFPBVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11-7-9-14(13(16-11)8-10-15(17)18)19-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H,17,18).
What are the key properties of 3-(3-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid?
3-(3-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid has a molecular weight of 261.32 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 79169558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).