6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylic acid

C19H21NO2 — CID 6366685

IUPAC6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylic acid
SMILESCC1=C(/C=C/C#Cc2ccc(C(=O)O)cn2)C(C)(C)CCC1
InChIInChI=1S/C19H21NO2/c1-14-7-6-12-19(2,3)17(14)9-5-4-8-16-11-10-15(13-20-16)18(21)22/h5,9-11,13H,6-7,12H2,1-3H3,(H,21,22)/b9-5+
InChIKeyDSQMLDQMOIVLSY-WEVVVXLNSA-N
MW295.38 g/mol
LogP4.21
Rot. Bonds2

About 6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylic acid

6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylic acid (PubChem CID 6366685) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylic acid
PubChem CID6366685
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylic acid
SMILESCC1=C(/C=C/C#Cc2ccc(C(=O)O)cn2)C(C)(C)CCC1
InChIInChI=1S/C19H21NO2/c1-14-7-6-12-19(2,3)17(14)9-5-4-8-16-11-10-15(13-20-16)18(21)22/h5,9-11,13H,6-7,12H2,1-3H3,(H,21,22)/b9-5+
InChIKeyDSQMLDQMOIVLSY-WEVVVXLNSA-N
XLogP4.21
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

CID 938
CID 938
CID 7493
CID 7493
CID 3922
CID 3922
CID 80971
CID 80971
CID 147525
CID 147525
CID 2760505
CID 2760505
CID 2779236
CID 2779236
CID 822960
CID 822960
CID 192744
CID 192744
CID 681885
CID 681885
CID 120118
CID 120118
CID 346160
CID 346160

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylic acid (CID 6366685) is 6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylic acid is CC1=C(/C=C/C#Cc2ccc(C(=O)O)cn2)C(C)(C)CCC1.
What is the InChIKey of 6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylic acid?
The InChIKey is DSQMLDQMOIVLSY-WEVVVXLNSA-N. The full InChI is InChI=1S/C19H21NO2/c1-14-7-6-12-19(2,3)17(14)9-5-4-8-16-11-10-15(13-20-16)18(21)22/h5,9-11,13H,6-7,12H2,1-3H3,(H,21,22)/b9-5+.
What are the key properties of 6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylic acid?
6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylic acid has a molecular weight of 295.38 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6366685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).