6-[(E)-3,6,6-trimethyl-5-methylideneoct-3-en-1-ynyl]pyridine-3-carboxylic acid

C18H21NO2 — CID 89283384

IUPAC6-[(E)-3,6,6-trimethyl-5-methylideneoct-3-en-1-ynyl]pyridine-3-carboxylic acid
SMILESC=C(/C=C(\C)C#Cc1ccc(C(=O)O)cn1)C(C)(C)CC
InChIInChI=1S/C18H21NO2/c1-6-18(4,5)14(3)11-13(2)7-9-16-10-8-15(12-19-16)17(20)21/h8,10-12H,3,6H2,1-2,4-5H3,(H,20,21)/b13-11+
InChIKeyJELRERKMCRNTBM-ACCUITESSA-N
MW283.37 g/mol
LogP4.07
Rot. Bonds4

About 6-[(E)-3,6,6-trimethyl-5-methylideneoct-3-en-1-ynyl]pyridine-3-carboxylic acid

6-[(E)-3,6,6-trimethyl-5-methylideneoct-3-en-1-ynyl]pyridine-3-carboxylic acid (PubChem CID 89283384) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 6-[(E)-3,6,6-trimethyl-5-methylideneoct-3-en-1-ynyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(E)-3,6,6-trimethyl-5-methylideneoct-3-en-1-ynyl]pyridine-3-carboxylic acid
PubChem CID89283384
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name6-[(E)-3,6,6-trimethyl-5-methylideneoct-3-en-1-ynyl]pyridine-3-carboxylic acid
SMILESC=C(/C=C(\C)C#Cc1ccc(C(=O)O)cn1)C(C)(C)CC
InChIInChI=1S/C18H21NO2/c1-6-18(4,5)14(3)11-13(2)7-9-16-10-8-15(12-19-16)17(20)21/h8,10-12H,3,6H2,1-2,4-5H3,(H,20,21)/b13-11+
InChIKeyJELRERKMCRNTBM-ACCUITESSA-N
XLogP4.07
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3,6,6-trimethyl-5-methylideneoct-3-en-1-ynyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(E)-3,6,6-trimethyl-5-methylideneoct-3-en-1-ynyl]pyridine-3-carboxylic acid (CID 89283384) is 6-[(E)-3,6,6-trimethyl-5-methylideneoct-3-en-1-ynyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(E)-3,6,6-trimethyl-5-methylideneoct-3-en-1-ynyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(E)-3,6,6-trimethyl-5-methylideneoct-3-en-1-ynyl]pyridine-3-carboxylic acid is C=C(/C=C(\C)C#Cc1ccc(C(=O)O)cn1)C(C)(C)CC.
What is the InChIKey of 6-[(E)-3,6,6-trimethyl-5-methylideneoct-3-en-1-ynyl]pyridine-3-carboxylic acid?
The InChIKey is JELRERKMCRNTBM-ACCUITESSA-N. The full InChI is InChI=1S/C18H21NO2/c1-6-18(4,5)14(3)11-13(2)7-9-16-10-8-15(12-19-16)17(20)21/h8,10-12H,3,6H2,1-2,4-5H3,(H,20,21)/b13-11+.
What are the key properties of 6-[(E)-3,6,6-trimethyl-5-methylideneoct-3-en-1-ynyl]pyridine-3-carboxylic acid?
6-[(E)-3,6,6-trimethyl-5-methylideneoct-3-en-1-ynyl]pyridine-3-carboxylic acid has a molecular weight of 283.37 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3,6,6-trimethyl-5-methylideneoct-3-en-1-ynyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 89283384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).