(E)-but-2-enedioic acid;4-[3-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]morpholine

C26H41NO10 — CID 54580808

IUPAC(E)-but-2-enedioic acid;4-[3-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]morpholine
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](OCCCN3CCOCC3)O[C@@H]3O[C@@]4(C)CCC1[C@@]23OO4.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H37NO6.C4H4O4/c1-15-5-6-18-16(2)19(25-12-4-9-23-10-13-24-14-11-23)26-20-22(18)17(15)7-8-21(3,27-20)28-29-22;5-3(6)1-2-4(7)8/h15-20H,4-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-,16-,17?,18?,19+,20-,21-,22-;/m1./s1
InChIKeyZVXKHLQMJMQUEQ-CBYKZUHDSA-N
MW527.61 g/mol
LogP2.65
Rot. Bonds7

About (E)-but-2-enedioic acid;4-[3-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]morpholine

(E)-but-2-enedioic acid;4-[3-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]morpholine (PubChem CID 54580808) has the molecular formula C26H41NO10 and a molecular weight of 527.61 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-[3-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]morpholine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-[3-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]morpholine
PubChem CID54580808
Molecular FormulaC26H41NO10
Molecular Weight527.61 g/mol
Exact Mass527.27
IUPAC Name(E)-but-2-enedioic acid;4-[3-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]morpholine
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](OCCCN3CCOCC3)O[C@@H]3O[C@@]4(C)CCC1[C@@]23OO4.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H37NO6.C4H4O4/c1-15-5-6-18-16(2)19(25-12-4-9-23-10-13-24-14-11-23)26-20-22(18)17(15)7-8-21(3,27-20)28-29-22;5-3(6)1-2-4(7)8/h15-20H,4-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-,16-,17?,18?,19+,20-,21-,22-;/m1./s1
InChIKeyZVXKHLQMJMQUEQ-CBYKZUHDSA-N
XLogP2.65
TPSA133.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;4-[3-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]morpholine?
The IUPAC name of (E)-but-2-enedioic acid;4-[3-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]morpholine (CID 54580808) is (E)-but-2-enedioic acid;4-[3-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]morpholine.
What is the SMILES notation for (E)-but-2-enedioic acid;4-[3-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]morpholine?
The canonical SMILES for (E)-but-2-enedioic acid;4-[3-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]morpholine is C[C@@H]1CCC2[C@@H](C)[C@@H](OCCCN3CCOCC3)O[C@@H]3O[C@@]4(C)CCC1[C@@]23OO4.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-[3-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]morpholine?
The InChIKey is ZVXKHLQMJMQUEQ-CBYKZUHDSA-N. The full InChI is InChI=1S/C22H37NO6.C4H4O4/c1-15-5-6-18-16(2)19(25-12-4-9-23-10-13-24-14-11-23)26-20-22(18)17(15)7-8-21(3,27-20)28-29-22;5-3(6)1-2-4(7)8/h15-20H,4-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-,16-,17?,18?,19+,20-,21-,22-;/m1./s1.
What are the key properties of (E)-but-2-enedioic acid;4-[3-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]morpholine?
(E)-but-2-enedioic acid;4-[3-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]morpholine has a molecular weight of 527.61 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-[3-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]morpholine is sourced from PubChem (CID 54580808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).