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

C14H21NO3 — CID 55049223

IUPAC3-[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-4-yl]propanoic acid
SMILESC/C=C/C=C/C(=O)N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C14H21NO3/c1-2-3-4-5-13(16)15-10-8-12(9-11-15)6-7-14(17)18/h2-5,12H,6-11H2,1H3,(H,17,18)/b3-2+,5-4+
InChIKeyXUMIPLTWECXPEX-MQQKCMAXSA-N
MW251.33 g/mol
LogP2.22
Rot. Bonds5

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

3-[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-4-yl]propanoic acid (PubChem CID 55049223) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-4-yl]propanoic acid
PubChem CID55049223
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-4-yl]propanoic acid
SMILESC/C=C/C=C/C(=O)N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C14H21NO3/c1-2-3-4-5-13(16)15-10-8-12(9-11-15)6-7-14(17)18/h2-5,12H,6-11H2,1H3,(H,17,18)/b3-2+,5-4+
InChIKeyXUMIPLTWECXPEX-MQQKCMAXSA-N
XLogP2.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.22
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
7-(Prop-2-enoyl)-7-azaspiro(3.5)nonane-2-carboxylic acid
CID 155822726
2-[(3R)-1-(prop-2-enoyl)piperidin-3-yl]acetic acid
CID 94539592
6-(2,5-Dioxopyrrol-1-yl)-4-methylhexanoic acid
CID 64364557
3-[1-[(E)-dec-2-enoyl]piperidin-4-yl]propanoic acid
CID 89881557
2-Methyl-6-[methyl(prop-2-enoyl)amino]hexanoic acid
CID 91274982
3-(1-Dec-2-enoylpiperidin-4-yl)propanoic acid
CID 123960717
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-(1-Methylindigole-2-carbonyl)piperidine-4-carboxylic acid
CID 141588902
4-Methyl-2-[(2-oxo-1-pyridinyl)methyl]pentanoic acid
CID 153352831

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-4-yl]propanoic acid (CID 55049223) is 3-[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-4-yl]propanoic acid is C/C=C/C=C/C(=O)N1CCC(CCC(=O)O)CC1.
What is the InChIKey of 3-[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-4-yl]propanoic acid?
The InChIKey is XUMIPLTWECXPEX-MQQKCMAXSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-3-4-5-13(16)15-10-8-12(9-11-15)6-7-14(17)18/h2-5,12H,6-11H2,1H3,(H,17,18)/b3-2+,5-4+.
What are the key properties of 3-[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-4-yl]propanoic acid?
3-[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-4-yl]propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 55049223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).