(Z)-but-2-enedioic acid;4-[2-[[(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]ethyl]morpholine

C25H39NO10 — CID 56679621

IUPAC(Z)-but-2-enedioic acid;4-[2-[[(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]ethyl]morpholine
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](OCCN3CCOCC3)O[C@@H]3O[C@@]4(C)CCC1[C@@]23OO4.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H35NO6.C4H4O4/c1-14-4-5-17-15(2)18(24-13-10-22-8-11-23-12-9-22)25-19-21(17)16(14)6-7-20(3,26-19)27-28-21;5-3(6)1-2-4(7)8/h14-19H,4-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,15-,16?,17?,18+,19-,20-,21-;/m1./s1
InChIKeySSHJUKKMEIWVRQ-BCPMHUMLSA-N
MW513.58 g/mol
LogP2.26
Rot. Bonds6

About (Z)-but-2-enedioic acid;4-[2-[[(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]ethyl]morpholine

(Z)-but-2-enedioic acid;4-[2-[[(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]ethyl]morpholine (PubChem CID 56679621) has the molecular formula C25H39NO10 and a molecular weight of 513.58 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;4-[2-[[(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]ethyl]morpholine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;4-[2-[[(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]ethyl]morpholine
PubChem CID56679621
Molecular FormulaC25H39NO10
Molecular Weight513.58 g/mol
Exact Mass513.26
IUPAC Name(Z)-but-2-enedioic acid;4-[2-[[(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]ethyl]morpholine
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](OCCN3CCOCC3)O[C@@H]3O[C@@]4(C)CCC1[C@@]23OO4.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H35NO6.C4H4O4/c1-14-4-5-17-15(2)18(24-13-10-22-8-11-23-12-9-22)25-19-21(17)16(14)6-7-20(3,26-19)27-28-21;5-3(6)1-2-4(7)8/h14-19H,4-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,15-,16?,17?,18+,19-,20-,21-;/m1./s1
InChIKeySSHJUKKMEIWVRQ-BCPMHUMLSA-N
XLogP2.26
TPSA133.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;4-[2-[[(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]ethyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;4-[2-[[(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]ethyl]morpholine?
The IUPAC name of (Z)-but-2-enedioic acid;4-[2-[[(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]ethyl]morpholine (CID 56679621) is (Z)-but-2-enedioic acid;4-[2-[[(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]ethyl]morpholine.
What is the SMILES notation for (Z)-but-2-enedioic acid;4-[2-[[(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]ethyl]morpholine?
The canonical SMILES for (Z)-but-2-enedioic acid;4-[2-[[(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]ethyl]morpholine is C[C@@H]1CCC2[C@@H](C)[C@@H](OCCN3CCOCC3)O[C@@H]3O[C@@]4(C)CCC1[C@@]23OO4.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;4-[2-[[(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]ethyl]morpholine?
The InChIKey is SSHJUKKMEIWVRQ-BCPMHUMLSA-N. The full InChI is InChI=1S/C21H35NO6.C4H4O4/c1-14-4-5-17-15(2)18(24-13-10-22-8-11-23-12-9-22)25-19-21(17)16(14)6-7-20(3,26-19)27-28-21;5-3(6)1-2-4(7)8/h14-19H,4-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,15-,16?,17?,18+,19-,20-,21-;/m1./s1.
What are the key properties of (Z)-but-2-enedioic acid;4-[2-[[(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]ethyl]morpholine?
(Z)-but-2-enedioic acid;4-[2-[[(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]ethyl]morpholine has a molecular weight of 513.58 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;4-[2-[[(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]ethyl]morpholine is sourced from PubChem (CID 56679621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).