4-[[(1E,3Z)-1-(2-methylcyclobutyl)penta-1,3-dienoxy]methyl]piperidine

C16H27NO — CID 89067072

IUPAC4-[[(1E,3Z)-1-(2-methylcyclobutyl)penta-1,3-dienoxy]methyl]piperidine
SMILESC/C=C\C=C(\OCC1CCNCC1)C1CCC1C
InChIInChI=1S/C16H27NO/c1-3-4-5-16(15-7-6-13(15)2)18-12-14-8-10-17-11-9-14/h3-5,13-15,17H,6-12H2,1-2H3/b4-3-,16-5+
InChIKeyLWDLMPAFHQBLDE-DCCOREFNSA-N
MW249.40 g/mol
LogP3.51
Rot. Bonds5

About 4-[[(1E,3Z)-1-(2-methylcyclobutyl)penta-1,3-dienoxy]methyl]piperidine

4-[[(1E,3Z)-1-(2-methylcyclobutyl)penta-1,3-dienoxy]methyl]piperidine (PubChem CID 89067072) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 4-[[(1E,3Z)-1-(2-methylcyclobutyl)penta-1,3-dienoxy]methyl]piperidine.

Molecular Properties

Compound Name4-[[(1E,3Z)-1-(2-methylcyclobutyl)penta-1,3-dienoxy]methyl]piperidine
PubChem CID89067072
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name4-[[(1E,3Z)-1-(2-methylcyclobutyl)penta-1,3-dienoxy]methyl]piperidine
SMILESC/C=C\C=C(\OCC1CCNCC1)C1CCC1C
InChIInChI=1S/C16H27NO/c1-3-4-5-16(15-7-6-13(15)2)18-12-14-8-10-17-11-9-14/h3-5,13-15,17H,6-12H2,1-2H3/b4-3-,16-5+
InChIKeyLWDLMPAFHQBLDE-DCCOREFNSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[5-(Cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]piperidine
CID 56998454
4-(1-Ethoxyprop-1-enyl)piperidine
CID 90986736
4-[3-(4-Methoxycyclohexa-1,3-dien-1-yl)oxypropyl]piperidine
CID 139632101
(3S)-3-(2-cyclohexa-1,3-dien-1-yloxyethyl)piperidine;ethane
CID 143093704
(3S)-3-(2-cyclohexa-1,3-dien-1-yloxyethyl)piperidine
CID 143093705
4-[3-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxypropyl]piperidine
CID 164977407

Frequently Asked Questions

What is the IUPAC name of 4-[[(1E,3Z)-1-(2-methylcyclobutyl)penta-1,3-dienoxy]methyl]piperidine?
The IUPAC name of 4-[[(1E,3Z)-1-(2-methylcyclobutyl)penta-1,3-dienoxy]methyl]piperidine (CID 89067072) is 4-[[(1E,3Z)-1-(2-methylcyclobutyl)penta-1,3-dienoxy]methyl]piperidine.
What is the SMILES notation for 4-[[(1E,3Z)-1-(2-methylcyclobutyl)penta-1,3-dienoxy]methyl]piperidine?
The canonical SMILES for 4-[[(1E,3Z)-1-(2-methylcyclobutyl)penta-1,3-dienoxy]methyl]piperidine is C/C=C\C=C(\OCC1CCNCC1)C1CCC1C.
What is the InChIKey of 4-[[(1E,3Z)-1-(2-methylcyclobutyl)penta-1,3-dienoxy]methyl]piperidine?
The InChIKey is LWDLMPAFHQBLDE-DCCOREFNSA-N. The full InChI is InChI=1S/C16H27NO/c1-3-4-5-16(15-7-6-13(15)2)18-12-14-8-10-17-11-9-14/h3-5,13-15,17H,6-12H2,1-2H3/b4-3-,16-5+.
What are the key properties of 4-[[(1E,3Z)-1-(2-methylcyclobutyl)penta-1,3-dienoxy]methyl]piperidine?
4-[[(1E,3Z)-1-(2-methylcyclobutyl)penta-1,3-dienoxy]methyl]piperidine has a molecular weight of 249.40 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1E,3Z)-1-(2-methylcyclobutyl)penta-1,3-dienoxy]methyl]piperidine is sourced from PubChem (CID 89067072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).