ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate

C13H26NO3+ — CID 135319428

IUPACethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate
SMILESCCOC(=O)CCCCC[N+]1(C)CCOCC1
InChIInChI=1S/C13H26NO3/c1-3-17-13(15)7-5-4-6-8-14(2)9-11-16-12-10-14/h3-12H2,1-2H3/q+1
InChIKeyVZFOSFZFCJWGRG-UHFFFAOYSA-N
MW244.35 g/mol
LogP1.59
Rot. Bonds7

About ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate

ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate (PubChem CID 135319428) has the molecular formula C13H26NO3+ and a molecular weight of 244.35 g/mol. Its IUPAC name is ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate.

Molecular Properties

Compound Nameethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate
PubChem CID135319428
Molecular FormulaC13H26NO3+
Molecular Weight244.35 g/mol
Exact Mass244.19
IUPAC Nameethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate
SMILESCCOC(=O)CCCCC[N+]1(C)CCOCC1
InChIInChI=1S/C13H26NO3/c1-3-17-13(15)7-5-4-6-8-14(2)9-11-16-12-10-14/h3-12H2,1-2H3/q+1
InChIKeyVZFOSFZFCJWGRG-UHFFFAOYSA-N
XLogP1.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.35
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate bromide
CID 135319427
5-[3-(4-methylmorpholin-4-ium-4-yl)propanoyloxy]pentyl 3-(4-methylmorpholin-4-ium-4-yl)propanoate
CID 10484596
diethyl icosanedioate
CID 5058538
ethyl 7-morpholin-4-ylheptanoate
CID 56691255
diethyl hexanedioate
CID 160747628
ethyl 7-morpholin-4-ylheptanoate;hydrochloride
CID 71385589
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl 3-(4-oxido-1,3,4-oxathiazinan-4-ium-4-yl)propanoate
CID 88702434
trimethyl-[3-[2-(4-methylmorpholin-4-ium-4-yl)ethoxy]-3-oxopropyl]azanium
CID 3029482
CID 87572227
CID 87572227
ethyl tetradecanoate
CID 89052756
pentakis(ethyl octanoate);hexane
CID 173194775

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate?
The IUPAC name of ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate (CID 135319428) is ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate.
What is the SMILES notation for ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate?
The canonical SMILES for ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate is CCOC(=O)CCCCC[N+]1(C)CCOCC1.
What is the InChIKey of ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate?
The InChIKey is VZFOSFZFCJWGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26NO3/c1-3-17-13(15)7-5-4-6-8-14(2)9-11-16-12-10-14/h3-12H2,1-2H3/q+1.
What are the key properties of ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate?
ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate has a molecular weight of 244.35 g/mol, XLogP of 1.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-methylmorpholin-4-ium-4-yl)hexanoate is sourced from PubChem (CID 135319428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).