3-[1-[(4E)-hexa-2,4-dienoyl]piperidin-3-yl]butanoic acid

C15H23NO3 — CID 81046699

IUPAC3-[1-[(4E)-hexa-2,4-dienoyl]piperidin-3-yl]butanoic acid
SMILESC/C=C/C=CC(=O)N1CCCC(C(C)CC(=O)O)C1
InChIInChI=1S/C15H23NO3/c1-3-4-5-8-14(17)16-9-6-7-13(11-16)12(2)10-15(18)19/h3-5,8,12-13H,6-7,9-11H2,1-2H3,(H,18,19)/b4-3+,8-5?
InChIKeyVYBWHERIYJWUFF-JOQXGHDDSA-N
MW265.35 g/mol
LogP2.47
Rot. Bonds5

About 3-[1-[(4E)-hexa-2,4-dienoyl]piperidin-3-yl]butanoic acid

3-[1-[(4E)-hexa-2,4-dienoyl]piperidin-3-yl]butanoic acid (PubChem CID 81046699) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-[1-[(4E)-hexa-2,4-dienoyl]piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-[(4E)-hexa-2,4-dienoyl]piperidin-3-yl]butanoic acid
PubChem CID81046699
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-[1-[(4E)-hexa-2,4-dienoyl]piperidin-3-yl]butanoic acid
SMILESC/C=C/C=CC(=O)N1CCCC(C(C)CC(=O)O)C1
InChIInChI=1S/C15H23NO3/c1-3-4-5-8-14(17)16-9-6-7-13(11-16)12(2)10-15(18)19/h3-5,8,12-13H,6-7,9-11H2,1-2H3,(H,18,19)/b4-3+,8-5?
InChIKeyVYBWHERIYJWUFF-JOQXGHDDSA-N
XLogP2.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3R)-1-(2-methylpent-2-enoyl)piperidin-3-yl]propanoic acid
CID 164641557
3-[1-(1-Methyl-6-oxo-1,6-dihydropyridine-2-carbonyl)piperidin-3-yl]propanoic acid
CID 120536651
4-(1-Prop-2-enoylpiperidin-4-yl)butanoic acid
CID 126675169
2-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]acetic acid
CID 138491152
2-[1-[4-(Dimethylamino)but-2-enoyl]piperidin-4-yl]acetic acid
CID 138491154
1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-3-carboxylic acid
CID 24691498
3-[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-4-yl]propanoic acid
CID 55049223
1-[(E)-but-2-enoyl]-3-propylpiperidine-3-carboxylic acid
CID 55167032
3-[1-(Prop-2-enoyl)piperidin-3-yl]propanoic acid
CID 61705934
3-[1-(3-Methylbut-2-enoyl)piperidin-3-yl]propanoic acid
CID 61706690
3-[1-(1-Methyl-2-oxopyridine-4-carbonyl)piperidin-3-yl]propanoic acid
CID 61706705
3-(1-But-3-enoylpiperidin-3-yl)propanoic acid
CID 62678537

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4E)-hexa-2,4-dienoyl]piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-[(4E)-hexa-2,4-dienoyl]piperidin-3-yl]butanoic acid (CID 81046699) is 3-[1-[(4E)-hexa-2,4-dienoyl]piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-[(4E)-hexa-2,4-dienoyl]piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-[(4E)-hexa-2,4-dienoyl]piperidin-3-yl]butanoic acid is C/C=C/C=CC(=O)N1CCCC(C(C)CC(=O)O)C1.
What is the InChIKey of 3-[1-[(4E)-hexa-2,4-dienoyl]piperidin-3-yl]butanoic acid?
The InChIKey is VYBWHERIYJWUFF-JOQXGHDDSA-N. The full InChI is InChI=1S/C15H23NO3/c1-3-4-5-8-14(17)16-9-6-7-13(11-16)12(2)10-15(18)19/h3-5,8,12-13H,6-7,9-11H2,1-2H3,(H,18,19)/b4-3+,8-5?.
What are the key properties of 3-[1-[(4E)-hexa-2,4-dienoyl]piperidin-3-yl]butanoic acid?
3-[1-[(4E)-hexa-2,4-dienoyl]piperidin-3-yl]butanoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4E)-hexa-2,4-dienoyl]piperidin-3-yl]butanoic acid is sourced from PubChem (CID 81046699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).