2-(1-hexa-2,4-dienoylpiperidin-3-yl)acetic acid

C13H19NO3 — CID 76954221

IUPAC2-(1-hexa-2,4-dienoylpiperidin-3-yl)acetic acid
SMILESCC=CC=CC(=O)N1CCCC(CC(=O)O)C1
InChIInChI=1S/C13H19NO3/c1-2-3-4-7-12(15)14-8-5-6-11(10-14)9-13(16)17/h2-4,7,11H,5-6,8-10H2,1H3,(H,16,17)
InChIKeyNKHBIHBLCLXHIS-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.83
Rot. Bonds4

About 2-(1-hexa-2,4-dienoylpiperidin-3-yl)acetic acid

2-(1-hexa-2,4-dienoylpiperidin-3-yl)acetic acid (PubChem CID 76954221) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(1-hexa-2,4-dienoylpiperidin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-hexa-2,4-dienoylpiperidin-3-yl)acetic acid
PubChem CID76954221
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-(1-hexa-2,4-dienoylpiperidin-3-yl)acetic acid
SMILESCC=CC=CC(=O)N1CCCC(CC(=O)O)C1
InChIInChI=1S/C13H19NO3/c1-2-3-4-7-12(15)14-8-5-6-11(10-14)9-13(16)17/h2-4,7,11H,5-6,8-10H2,1H3,(H,16,17)
InChIKeyNKHBIHBLCLXHIS-UHFFFAOYSA-N
XLogP1.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.83
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-(1-(Prop-2-enoyl)piperidin-4-yl)propanoic acid
CID 62217305
2-[(3R)-1-(prop-2-enoyl)piperidin-3-yl]acetic acid
CID 94539592
1-[(E)-but-2-enoyl]piperidine-4-carboxylic acid
CID 24698061
2-[2-[Methyl(prop-2-enoyl)amino]ethyl]pentanoic acid
CID 90796720
Methyl 2-(1-prop-2-enoylpiperidin-3-yl)acetate
CID 117733518
1-[4-(Dimethylamino)but-2-enoyl]piperidine-4-carboxylic acid
CID 123415259
1-(1-Methylindigole-2-carbonyl)piperidine-4-carboxylic acid
CID 141588902
1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-3-carboxylic acid
CID 24691498
1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylic acid
CID 24700349
3-[1-(3-Methylbut-2-enoyl)piperidin-4-yl]propanoic acid
CID 55049127
3-[1-[(Z)-2-methylpent-2-enoyl]piperidin-4-yl]propanoic acid
CID 55049222
3-[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-4-yl]propanoic acid
CID 55049223

Frequently Asked Questions

What is the IUPAC name of 2-(1-hexa-2,4-dienoylpiperidin-3-yl)acetic acid?
The IUPAC name of 2-(1-hexa-2,4-dienoylpiperidin-3-yl)acetic acid (CID 76954221) is 2-(1-hexa-2,4-dienoylpiperidin-3-yl)acetic acid.
What is the SMILES notation for 2-(1-hexa-2,4-dienoylpiperidin-3-yl)acetic acid?
The canonical SMILES for 2-(1-hexa-2,4-dienoylpiperidin-3-yl)acetic acid is CC=CC=CC(=O)N1CCCC(CC(=O)O)C1.
What is the InChIKey of 2-(1-hexa-2,4-dienoylpiperidin-3-yl)acetic acid?
The InChIKey is NKHBIHBLCLXHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-3-4-7-12(15)14-8-5-6-11(10-14)9-13(16)17/h2-4,7,11H,5-6,8-10H2,1H3,(H,16,17).
What are the key properties of 2-(1-hexa-2,4-dienoylpiperidin-3-yl)acetic acid?
2-(1-hexa-2,4-dienoylpiperidin-3-yl)acetic acid has a molecular weight of 237.30 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hexa-2,4-dienoylpiperidin-3-yl)acetic acid is sourced from PubChem (CID 76954221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).