4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium

C14H24NO2+ — CID 6448614

IUPAC4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium
SMILESCCCCO/C=C/C#CC[N+]1(C)CCOCC1
InChIInChI=1S/C14H24NO2/c1-3-4-11-16-12-7-5-6-8-15(2)9-13-17-14-10-15/h7,12H,3-4,8-11,13-14H2,1-2H3/q+1/b12-7+
InChIKeyPGNLAUGKLCFNHI-KPKJPENVSA-N
MW238.35 g/mol
LogP1.80
Rot. Bonds5

About 4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium

4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium (PubChem CID 6448614) has the molecular formula C14H24NO2+ and a molecular weight of 238.35 g/mol. Its IUPAC name is 4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium.

Molecular Properties

Compound Name4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium
PubChem CID6448614
Molecular FormulaC14H24NO2+
Molecular Weight238.35 g/mol
Exact Mass238.18
IUPAC Name4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium
SMILESCCCCO/C=C/C#CC[N+]1(C)CCOCC1
InChIInChI=1S/C14H24NO2/c1-3-4-11-16-12-7-5-6-8-15(2)9-13-17-14-10-15/h7,12H,3-4,8-11,13-14H2,1-2H3/q+1/b12-7+
InChIKeyPGNLAUGKLCFNHI-KPKJPENVSA-N
XLogP1.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium?
The IUPAC name of 4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium (CID 6448614) is 4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium.
What is the SMILES notation for 4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium?
The canonical SMILES for 4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium is CCCCO/C=C/C#CC[N+]1(C)CCOCC1.
What is the InChIKey of 4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium?
The InChIKey is PGNLAUGKLCFNHI-KPKJPENVSA-N. The full InChI is InChI=1S/C14H24NO2/c1-3-4-11-16-12-7-5-6-8-15(2)9-13-17-14-10-15/h7,12H,3-4,8-11,13-14H2,1-2H3/q+1/b12-7+.
What are the key properties of 4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium?
4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium has a molecular weight of 238.35 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-5-butoxypent-4-en-2-ynyl]-4-methylmorpholin-4-ium is sourced from PubChem (CID 6448614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).