4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidine

C12H21N — CID 88585405

IUPAC4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidine
SMILESC=C/C(=C\CC)C1CCN(C)CC1
InChIInChI=1S/C12H21N/c1-4-6-11(5-2)12-7-9-13(3)10-8-12/h5-6,12H,2,4,7-10H2,1,3H3/b11-6+
InChIKeyZXNZMGNOPKUSFW-IZZDOVSWSA-N
MW179.31 g/mol
LogP2.85
Rot. Bonds3

About 4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidine

4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidine (PubChem CID 88585405) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidine.

Molecular Properties

Compound Name4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidine
PubChem CID88585405
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidine
SMILESC=C/C(=C\CC)C1CCN(C)CC1
InChIInChI=1S/C12H21N/c1-4-6-11(5-2)12-7-9-13(3)10-8-12/h5-6,12H,2,4,7-10H2,1,3H3/b11-6+
InChIKeyZXNZMGNOPKUSFW-IZZDOVSWSA-N
XLogP2.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidine?
The IUPAC name of 4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidine (CID 88585405) is 4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidine.
What is the SMILES notation for 4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidine?
The canonical SMILES for 4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidine is C=C/C(=C\CC)C1CCN(C)CC1.
What is the InChIKey of 4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidine?
The InChIKey is ZXNZMGNOPKUSFW-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H21N/c1-4-6-11(5-2)12-7-9-13(3)10-8-12/h5-6,12H,2,4,7-10H2,1,3H3/b11-6+.
What are the key properties of 4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidine?
4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidine has a molecular weight of 179.31 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-hexa-1,3-dien-3-yl]-1-methylpiperidine is sourced from PubChem (CID 88585405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).