ethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]-4-methylpiperidine

C20H39NO2 — CID 176992778

IUPACethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]-4-methylpiperidine
SMILESC=C/C=C\C(=C)OCCOCCN1CCC(C)CC1.CC.CC
InChIInChI=1S/C16H27NO2.2C2H6/c1-4-5-6-16(3)19-14-13-18-12-11-17-9-7-15(2)8-10-17;2*1-2/h4-6,15H,1,3,7-14H2,2H3;2*1-2H3/b6-5-;;
InChIKeyVQTGYCHLUWXCTQ-XNOMRPDFSA-N
MW325.54 g/mol
LogP5.06
Rot. Bonds9

About ethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]-4-methylpiperidine

ethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]-4-methylpiperidine (PubChem CID 176992778) has the molecular formula C20H39NO2 and a molecular weight of 325.54 g/mol. Its IUPAC name is ethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]-4-methylpiperidine.

Molecular Properties

Compound Nameethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]-4-methylpiperidine
PubChem CID176992778
Molecular FormulaC20H39NO2
Molecular Weight325.54 g/mol
Exact Mass325.30
IUPAC Nameethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]-4-methylpiperidine
SMILESC=C/C=C\C(=C)OCCOCCN1CCC(C)CC1.CC.CC
InChIInChI=1S/C16H27NO2.2C2H6/c1-4-5-6-16(3)19-14-13-18-12-11-17-9-7-15(2)8-10-17;2*1-2/h4-6,15H,1,3,7-14H2,2H3;2*1-2H3/b6-5-;;
InChIKeyVQTGYCHLUWXCTQ-XNOMRPDFSA-N
XLogP5.06
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.54
LogP ≤ 55.06
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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Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]-4-methylpiperidine?
The IUPAC name of ethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]-4-methylpiperidine (CID 176992778) is ethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]-4-methylpiperidine.
What is the SMILES notation for ethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]-4-methylpiperidine?
The canonical SMILES for ethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]-4-methylpiperidine is C=C/C=C\C(=C)OCCOCCN1CCC(C)CC1.CC.CC.
What is the InChIKey of ethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]-4-methylpiperidine?
The InChIKey is VQTGYCHLUWXCTQ-XNOMRPDFSA-N. The full InChI is InChI=1S/C16H27NO2.2C2H6/c1-4-5-6-16(3)19-14-13-18-12-11-17-9-7-15(2)8-10-17;2*1-2/h4-6,15H,1,3,7-14H2,2H3;2*1-2H3/b6-5-;;.
What are the key properties of ethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]-4-methylpiperidine?
ethane;1-[2-[2-[(3Z)-hexa-1,3,5-trien-2-yl]oxyethoxy]ethyl]-4-methylpiperidine has a molecular weight of 325.54 g/mol, XLogP of 5.06, 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]-4-methylpiperidine is sourced from PubChem (CID 176992778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).