(4-methylmorpholin-4-ium-4-yl) (Z)-octadec-9-enoate

C23H44NO3+ — CID 175488315

IUPAC(4-methylmorpholin-4-ium-4-yl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[N+]1(C)CCOCC1
InChIInChI=1S/C23H44NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)27-24(2)19-21-26-22-20-24/h10-11H,3-9,12-22H2,1-2H3/q+1/b11-10-
InChIKeyMPPIQGSQKHLEKO-KHPPLWFESA-N
MW382.61 g/mol
LogP5.96
Rot. Bonds16

About (4-methylmorpholin-4-ium-4-yl) (Z)-octadec-9-enoate

(4-methylmorpholin-4-ium-4-yl) (Z)-octadec-9-enoate (PubChem CID 175488315) has the molecular formula C23H44NO3+ and a molecular weight of 382.61 g/mol. Its IUPAC name is (4-methylmorpholin-4-ium-4-yl) (Z)-octadec-9-enoate.

Molecular Properties

Compound Name(4-methylmorpholin-4-ium-4-yl) (Z)-octadec-9-enoate
PubChem CID175488315
Molecular FormulaC23H44NO3+
Molecular Weight382.61 g/mol
Exact Mass382.33
IUPAC Name(4-methylmorpholin-4-ium-4-yl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O[N+]1(C)CCOCC1
InChIInChI=1S/C23H44NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)27-24(2)19-21-26-22-20-24/h10-11H,3-9,12-22H2,1-2H3/q+1/b11-10-
InChIKeyMPPIQGSQKHLEKO-KHPPLWFESA-N
XLogP5.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.61
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trimethylsilyl (E)-octadec-11-enoate
CID 5366419
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
oxan-4-ylmethyl (Z)-octadec-9-enoate
CID 146268302
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (E)-octadec-7-enoate
CID 5364440
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-12-enoate
CID 5364503
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174884194

Frequently Asked Questions

What is the IUPAC name of (4-methylmorpholin-4-ium-4-yl) (Z)-octadec-9-enoate?
The IUPAC name of (4-methylmorpholin-4-ium-4-yl) (Z)-octadec-9-enoate (CID 175488315) is (4-methylmorpholin-4-ium-4-yl) (Z)-octadec-9-enoate.
What is the SMILES notation for (4-methylmorpholin-4-ium-4-yl) (Z)-octadec-9-enoate?
The canonical SMILES for (4-methylmorpholin-4-ium-4-yl) (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)O[N+]1(C)CCOCC1.
What is the InChIKey of (4-methylmorpholin-4-ium-4-yl) (Z)-octadec-9-enoate?
The InChIKey is MPPIQGSQKHLEKO-KHPPLWFESA-N. The full InChI is InChI=1S/C23H44NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)27-24(2)19-21-26-22-20-24/h10-11H,3-9,12-22H2,1-2H3/q+1/b11-10-.
What are the key properties of (4-methylmorpholin-4-ium-4-yl) (Z)-octadec-9-enoate?
(4-methylmorpholin-4-ium-4-yl) (Z)-octadec-9-enoate has a molecular weight of 382.61 g/mol, XLogP of 5.96, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylmorpholin-4-ium-4-yl) (Z)-octadec-9-enoate is sourced from PubChem (CID 175488315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).