ethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]piperidine

C17H31NO2 — CID 153398624

IUPACethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]piperidine
SMILESC=C/C=C\C(=C)OCCOCCN1CCCCC1.CC
InChIInChI=1S/C15H25NO2.C2H6/c1-3-4-8-15(2)18-14-13-17-12-11-16-9-6-5-7-10-16;1-2/h3-4,8H,1-2,5-7,9-14H2;1-2H3/b8-4-;
InChIKeyXJRBRRGORJMKMD-ZYFYRQFPSA-N
MW281.44 g/mol
LogP3.79
Rot. Bonds9

About ethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]piperidine

ethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]piperidine (PubChem CID 153398624) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is ethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]piperidine.

Molecular Properties

Compound Nameethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]piperidine
PubChem CID153398624
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Nameethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]piperidine
SMILESC=C/C=C\C(=C)OCCOCCN1CCCCC1.CC
InChIInChI=1S/C15H25NO2.C2H6/c1-3-4-8-15(2)18-14-13-17-12-11-16-9-6-5-7-10-16;1-2/h3-4,8H,1-2,5-7,9-14H2;1-2H3/b8-4-;
InChIKeyXJRBRRGORJMKMD-ZYFYRQFPSA-N
XLogP3.79
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(1-Piperidinyl)ethoxy]phenylmagnesium bromide
CID 15458268
Magnesium;1-[2-(phenoxy)ethyl]piperidine;bromide
CID 88347582
1-(2-Buta-1,3-dien-2-yloxyethyl)piperidine
CID 88867291
1-[2-(7-Methoxyocta-1,3,6-trien-2-yloxy)ethyl]piperidine
CID 90905041
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyethyl]-4-methylpiperidine
CID 134576681
1-(2-methoxyethyl)-4-methyl-4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]oxypiperidine
CID 134576685
4-[3-[(3Z)-penta-1,3-dien-2-yl]oxypropyl]morpholine
CID 138716471
1-[2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl]piperidine
CID 141973839
1-(2-Cyclohepta-1,3,6-trien-1-yloxyethyl)piperidine;propane
CID 142368757
3-[(3E)-hexa-1,3,5-trien-3-yl]oxy-1-methylpiperidine
CID 144279111
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]-4-methylpiperidine
CID 146527891
4-methoxy-4-methyl-1-[2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]oxyethyl]piperidine
CID 146527929

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]piperidine?
The IUPAC name of ethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]piperidine (CID 153398624) is ethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]piperidine.
What is the SMILES notation for ethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]piperidine?
The canonical SMILES for ethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]piperidine is C=C/C=C\C(=C)OCCOCCN1CCCCC1.CC.
What is the InChIKey of ethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]piperidine?
The InChIKey is XJRBRRGORJMKMD-ZYFYRQFPSA-N. The full InChI is InChI=1S/C15H25NO2.C2H6/c1-3-4-8-15(2)18-14-13-17-12-11-16-9-6-5-7-10-16;1-2/h3-4,8H,1-2,5-7,9-14H2;1-2H3/b8-4-;.
What are the key properties of ethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]piperidine?
ethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]piperidine has a molecular weight of 281.44 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]piperidine is sourced from PubChem (CID 153398624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).