1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-2-carboxylic acid

C12H17NO3 — CID 24690718

IUPAC1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-2-carboxylic acid
SMILESC/C=C/C=C/C(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C12H17NO3/c1-2-3-4-8-11(14)13-9-6-5-7-10(13)12(15)16/h2-4,8,10H,5-7,9H2,1H3,(H,15,16)/b3-2+,8-4+
InChIKeyCFQAKXUPRMZWLD-CRBCFSCISA-N
MW223.27 g/mol
LogP1.58
Rot. Bonds3

About 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-2-carboxylic acid

1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-2-carboxylic acid (PubChem CID 24690718) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-2-carboxylic acid
PubChem CID24690718
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-2-carboxylic acid
SMILESC/C=C/C=C/C(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C12H17NO3/c1-2-3-4-8-11(14)13-9-6-5-7-10(13)12(15)16/h2-4,8,10H,5-7,9H2,1H3,(H,15,16)/b3-2+,8-4+
InChIKeyCFQAKXUPRMZWLD-CRBCFSCISA-N
XLogP1.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.58
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

Maleimidocaproic acid
CID 22352954
1-[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]piperidine-2-carboxylic acid
CID 89976206
1-(4,4,4-Trifluoro-3-methylbut-2-enoyl)piperidine-2-carboxylic acid
CID 123847712
N-crotonoylaminocaproic acid
CID 43469928
2-(3-Ethyl-5-methyl-2-oxo-1-pyridinyl)hexanoic acid
CID 20720615
1-(Prop-2-enoyl)piperidine-2-carboxylic acid
CID 23034601
1-[(E)-but-2-enoyl]piperidine-2-carboxylic acid
CID 24705636
(2S)-1-(prop-2-enoyl)piperidine-2-carboxylic acid
CID 28212580
(2R)-1-(prop-2-enoyl)piperidine-2-carboxylic acid
CID 28212582
1-(3-Methylbut-2-enoyl)piperidine-2-carboxylic acid
CID 43149208
4-Methyl-1-prop-2-enoylpiperidine-2-carboxylic acid
CID 57255615
1-[(E)-4-methylpent-2-enoyl]piperidine-2-carboxylic acid
CID 59745608

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-2-carboxylic acid (CID 24690718) is 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-2-carboxylic acid is C/C=C/C=C/C(=O)N1CCCCC1C(=O)O.
What is the InChIKey of 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-2-carboxylic acid?
The InChIKey is CFQAKXUPRMZWLD-CRBCFSCISA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-3-4-8-11(14)13-9-6-5-7-10(13)12(15)16/h2-4,8,10H,5-7,9H2,1H3,(H,15,16)/b3-2+,8-4+.
What are the key properties of 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-2-carboxylic acid?
1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-2-carboxylic acid has a molecular weight of 223.27 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 24690718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).