methyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate

C13H19NO3 — CID 43404840

IUPACmethyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate
SMILESC/C=C/C=C/C(=O)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C13H19NO3/c1-3-4-5-6-12(15)14-9-7-11(8-10-14)13(16)17-2/h3-6,11H,7-10H2,1-2H3/b4-3+,6-5+
InChIKeyRGXAFLDVNASICL-VNKDHWASSA-N
MW237.30 g/mol
LogP1.53
Rot. Bonds3

About methyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate

methyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate (PubChem CID 43404840) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate
PubChem CID43404840
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate
SMILESC/C=C/C=C/C(=O)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C13H19NO3/c1-3-4-5-6-12(15)14-9-7-11(8-10-14)13(16)17-2/h3-6,11H,7-10H2,1-2H3/b4-3+,6-5+
InChIKeyRGXAFLDVNASICL-VNKDHWASSA-N
XLogP1.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate (CID 43404840) is methyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate is C/C=C/C=C/C(=O)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate?
The InChIKey is RGXAFLDVNASICL-VNKDHWASSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-4-5-6-12(15)14-9-7-11(8-10-14)13(16)17-2/h3-6,11H,7-10H2,1-2H3/b4-3+,6-5+.
What are the key properties of methyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate?
methyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-4-carboxylate is sourced from PubChem (CID 43404840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).