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

C17H35N — CID 177246247

IUPACethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine
SMILESC=C/C=C(\C=C)C1CCNCC1.CC.CC.CC
InChIInChI=1S/C11H17N.3C2H6/c1-3-5-10(4-2)11-6-8-12-9-7-11;3*1-2/h3-5,11-12H,1-2,6-9H2;3*1-2H3/b10-5+;;;
InChIKeyBHDMQDKZMMZOTM-RWWJYAHQSA-N
MW253.47 g/mol
LogP5.36
Rot. Bonds3

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

ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine (PubChem CID 177246247) has the molecular formula C17H35N and a molecular weight of 253.47 g/mol. Its IUPAC name is ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine.

Molecular Properties

Compound Nameethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine
PubChem CID177246247
Molecular FormulaC17H35N
Molecular Weight253.47 g/mol
Exact Mass253.28
IUPAC Nameethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine
SMILESC=C/C=C(\C=C)C1CCNCC1.CC.CC.CC
InChIInChI=1S/C11H17N.3C2H6/c1-3-5-10(4-2)11-6-8-12-9-7-11;3*1-2/h3-5,11-12H,1-2,6-9H2;3*1-2H3/b10-5+;;;
InChIKeyBHDMQDKZMMZOTM-RWWJYAHQSA-N
XLogP5.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500253.47
LogP ≤ 55.36
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

Hexahydroisoquinoline
CID 54394851
4-[4-(Trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidine
CID 68363150
4-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]piperidine
CID 89162763
4-(4-Fluorocyclohexa-1,5-dien-1-yl)piperidine
CID 89358489
N-[(4-fluoro-2-methylcyclohexa-2,4-dien-1-yl)methyl]-2-methylpropan-1-amine
CID 90831730
4-[1-(2-Fluoroethyl)piperidin-4-yl]hexa-2,4-dien-1-amine
CID 91377758
3-ethyl-6-fluoro-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-4-en-1-amine
CID 123272222
7-fluoro-N,3-dimethyl-4-methylideneocta-5,7-dien-1-amine
CID 123382807
N-[(E)-3-(5-fluoro-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enyl]pentan-1-amine
CID 126583499
(Z)-4-[(Z)-3-fluoroprop-1-enyl]-N,3-dimethylhept-4-en-1-amine
CID 129210432
4-fluoro-4-[(2E,4E)-hepta-2,4-dien-6-yn-2-yl]piperidine
CID 130216858
(3R)-3-[(2E,4Z)-3-fluoro-4-methylhepta-2,4,6-trienyl]piperidine
CID 134292370

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine?
The IUPAC name of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine (CID 177246247) is ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine.
What is the SMILES notation for ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine?
The canonical SMILES for ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine is C=C/C=C(\C=C)C1CCNCC1.CC.CC.CC.
What is the InChIKey of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine?
The InChIKey is BHDMQDKZMMZOTM-RWWJYAHQSA-N. The full InChI is InChI=1S/C11H17N.3C2H6/c1-3-5-10(4-2)11-6-8-12-9-7-11;3*1-2/h3-5,11-12H,1-2,6-9H2;3*1-2H3/b10-5+;;;.
What are the key properties of ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine?
ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine has a molecular weight of 253.47 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]piperidine is sourced from PubChem (CID 177246247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).