ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,4-dimethylpiperidine

C19H39N — CID 143178323

IUPACethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,4-dimethylpiperidine
SMILESC=C/C=C(\C=C)C1CNC(C)CC1C.CC.CC.CC
InChIInChI=1S/C13H21N.3C2H6/c1-5-7-12(6-2)13-9-14-11(4)8-10(13)3;3*1-2/h5-7,10-11,13-14H,1-2,8-9H2,3-4H3;3*1-2H3/b12-7+;;;
InChIKeyUBDSPTYHHOHARV-OKDQOLBWSA-N
MW281.53 g/mol
LogP6.00
Rot. Bonds3

About ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,4-dimethylpiperidine

ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,4-dimethylpiperidine (PubChem CID 143178323) has the molecular formula C19H39N and a molecular weight of 281.53 g/mol. Its IUPAC name is ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,4-dimethylpiperidine.

Molecular Properties

Compound Nameethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,4-dimethylpiperidine
PubChem CID143178323
Molecular FormulaC19H39N
Molecular Weight281.53 g/mol
Exact Mass281.31
IUPAC Nameethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,4-dimethylpiperidine
SMILESC=C/C=C(\C=C)C1CNC(C)CC1C.CC.CC.CC
InChIInChI=1S/C13H21N.3C2H6/c1-5-7-12(6-2)13-9-14-11(4)8-10(13)3;3*1-2/h5-7,10-11,13-14H,1-2,8-9H2,3-4H3;3*1-2H3/b12-7+;;;
InChIKeyUBDSPTYHHOHARV-OKDQOLBWSA-N
XLogP6.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.53
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(3E)-hexa-1,3,5-trien-3-yl]cyclopropane
CID 142446147
2,5-dimethyl-4-[(2E)-3-methylpenta-2,4-dienyl]piperidine
CID 143773329
1-(2-methylcyclopropyl)-N-[(2Z)-penta-2,4-dien-2-yl]ethanimine
CID 126690761
1-hexa-1,3,5-trien-3-yl-3-methylpiperazine
CID 123835356
[(3S,5R)-5-methylpyrrolidin-3-yl]methanol
CID 68712143
4-methyl-3-azabicyclo[4.1.0]heptane
CID 21339025
4-bromo-2-methylpyrrolidine
CID 90961953
(2E,3Z,5R,6S)-3-[(Z)-but-2-enylidene]-2-ethylidene-6-[(3E)-hexa-1,3,5-trien-3-yl]-5-methyloxane
CID 153373189
methanidyl-methyl-(5-methylpyrrolidin-3-yl)azanium
CID 88554103
(5S,7R)-5,7-dimethyl-1,4-diazepane
CID 55288229
2-bromo-7-fluoro-5-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole;ethane
CID 142515028
2-methyl-4-(2-methylpropyl)pyrrolidine
CID 82594318

Frequently Asked Questions

What is the IUPAC name of ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,4-dimethylpiperidine?
The IUPAC name of ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,4-dimethylpiperidine (CID 143178323) is ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,4-dimethylpiperidine.
What is the SMILES notation for ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,4-dimethylpiperidine?
The canonical SMILES for ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,4-dimethylpiperidine is C=C/C=C(\C=C)C1CNC(C)CC1C.CC.CC.CC.
What is the InChIKey of ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,4-dimethylpiperidine?
The InChIKey is UBDSPTYHHOHARV-OKDQOLBWSA-N. The full InChI is InChI=1S/C13H21N.3C2H6/c1-5-7-12(6-2)13-9-14-11(4)8-10(13)3;3*1-2/h5-7,10-11,13-14H,1-2,8-9H2,3-4H3;3*1-2H3/b12-7+;;;.
What are the key properties of ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,4-dimethylpiperidine?
ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,4-dimethylpiperidine has a molecular weight of 281.53 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[(3E)-hexa-1,3,5-trien-3-yl]-2,4-dimethylpiperidine is sourced from PubChem (CID 143178323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).