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

C12H17NO3 — CID 24700349

IUPAC1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylic acid
SMILESC/C=C/C=C/C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C12H17NO3/c1-2-3-4-5-11(14)13-8-6-10(7-9-13)12(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)/b3-2+,5-4+
InChIKeyDPWWLUJHCUZDER-MQQKCMAXSA-N
MW223.27 g/mol
LogP1.44
Rot. Bonds3

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

1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylic acid (PubChem CID 24700349) 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-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylic acid
PubChem CID24700349
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylic acid
SMILESC/C=C/C=C/C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C12H17NO3/c1-2-3-4-5-11(14)13-8-6-10(7-9-13)12(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)/b3-2+,5-4+
InChIKeyDPWWLUJHCUZDER-MQQKCMAXSA-N
XLogP1.44
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 ≤ 51.44
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylic acid (CID 24700349) is 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylic acid is C/C=C/C=C/C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylic acid?
The InChIKey is DPWWLUJHCUZDER-MQQKCMAXSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-3-4-5-11(14)13-8-6-10(7-9-13)12(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)/b3-2+,5-4+.
What are the key properties of 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylic acid?
1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylic acid has a molecular weight of 223.27 g/mol, XLogP of 1.44, 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-4-carboxylic acid is sourced from PubChem (CID 24700349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).