(Z)-but-2-enedioic acid;2-[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]ethylamino]ethanol

C23H37NO10 — CID 54582186

IUPAC(Z)-but-2-enedioic acid;2-[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]ethylamino]ethanol
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](OCCNCCO)O[C@@H]3O[C@@]4(C)CCC1[C@@]23OO4.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H33NO6.C4H4O4/c1-12-4-5-15-13(2)16(22-11-9-20-8-10-21)23-17-19(15)14(12)6-7-18(3,24-17)25-26-19;5-3(6)1-2-4(7)8/h12-17,20-21H,4-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t12-,13-,14?,15?,16+,17-,18-,19-;/m1./s1
InChIKeyARIMWHQAZXFHOJ-WLTSXLRKSA-N
MW487.55 g/mol
LogP1.50
Rot. Bonds8

About (Z)-but-2-enedioic acid;2-[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]ethylamino]ethanol

(Z)-but-2-enedioic acid;2-[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]ethylamino]ethanol (PubChem CID 54582186) has the molecular formula C23H37NO10 and a molecular weight of 487.55 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-[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]ethylamino]ethanol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-[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]ethylamino]ethanol
PubChem CID54582186
Molecular FormulaC23H37NO10
Molecular Weight487.55 g/mol
Exact Mass487.24
IUPAC Name(Z)-but-2-enedioic acid;2-[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]ethylamino]ethanol
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](OCCNCCO)O[C@@H]3O[C@@]4(C)CCC1[C@@]23OO4.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H33NO6.C4H4O4/c1-12-4-5-15-13(2)16(22-11-9-20-8-10-21)23-17-19(15)14(12)6-7-18(3,24-17)25-26-19;5-3(6)1-2-4(7)8/h12-17,20-21H,4-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t12-,13-,14?,15?,16+,17-,18-,19-;/m1./s1
InChIKeyARIMWHQAZXFHOJ-WLTSXLRKSA-N
XLogP1.50
TPSA153.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 51.50
H-Bond Donors ≤ 54
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'}

Analyze (Z)-but-2-enedioic acid;2-[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]ethylamino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-[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]ethylamino]ethanol?
The IUPAC name of (Z)-but-2-enedioic acid;2-[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]ethylamino]ethanol (CID 54582186) is (Z)-but-2-enedioic acid;2-[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]ethylamino]ethanol.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-[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]ethylamino]ethanol?
The canonical SMILES for (Z)-but-2-enedioic acid;2-[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]ethylamino]ethanol is C[C@@H]1CCC2[C@@H](C)[C@@H](OCCNCCO)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;2-[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]ethylamino]ethanol?
The InChIKey is ARIMWHQAZXFHOJ-WLTSXLRKSA-N. The full InChI is InChI=1S/C19H33NO6.C4H4O4/c1-12-4-5-15-13(2)16(22-11-9-20-8-10-21)23-17-19(15)14(12)6-7-18(3,24-17)25-26-19;5-3(6)1-2-4(7)8/h12-17,20-21H,4-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t12-,13-,14?,15?,16+,17-,18-,19-;/m1./s1.
What are the key properties of (Z)-but-2-enedioic acid;2-[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]ethylamino]ethanol?
(Z)-but-2-enedioic acid;2-[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]ethylamino]ethanol has a molecular weight of 487.55 g/mol, XLogP of 1.50, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-[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]ethylamino]ethanol is sourced from PubChem (CID 54582186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).