(Z)-but-2-enedioic acid;2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine

C21H33NO9 — CID 162658471

IUPAC(Z)-but-2-enedioic acid;2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
SMILESC[C@H]1[C@@H](OCCN)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H29NO5.C4H4O4/c1-10-4-5-13-11(2)14(19-9-8-18)20-15-17(13)12(10)6-7-16(3,21-15)22-23-17;5-3(6)1-2-4(7)8/h10-15H,4-9,18H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t10-,11-,12+,13+,14+,15-,16-,17-;/m1./s1
InChIKeyDRDXYIHRUFEQOX-NEPLZIAUSA-N
MW443.49 g/mol
LogP1.88
Rot. Bonds5

About (Z)-but-2-enedioic acid;2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine

(Z)-but-2-enedioic acid;2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine (PubChem CID 162658471) has the molecular formula C21H33NO9 and a molecular weight of 443.49 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
PubChem CID162658471
Molecular FormulaC21H33NO9
Molecular Weight443.49 g/mol
Exact Mass443.22
IUPAC Name(Z)-but-2-enedioic acid;2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
SMILESC[C@H]1[C@@H](OCCN)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H29NO5.C4H4O4/c1-10-4-5-13-11(2)14(19-9-8-18)20-15-17(13)12(10)6-7-16(3,21-15)22-23-17;5-3(6)1-2-4(7)8/h10-15H,4-9,18H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t10-,11-,12+,13+,14+,15-,16-,17-;/m1./s1
InChIKeyDRDXYIHRUFEQOX-NEPLZIAUSA-N
XLogP1.88
TPSA146.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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;2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine?
The IUPAC name of (Z)-but-2-enedioic acid;2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine (CID 162658471) is (Z)-but-2-enedioic acid;2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine?
The canonical SMILES for (Z)-but-2-enedioic acid;2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine is C[C@H]1[C@@H](OCCN)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine?
The InChIKey is DRDXYIHRUFEQOX-NEPLZIAUSA-N. The full InChI is InChI=1S/C17H29NO5.C4H4O4/c1-10-4-5-13-11(2)14(19-9-8-18)20-15-17(13)12(10)6-7-16(3,21-15)22-23-17;5-3(6)1-2-4(7)8/h10-15H,4-9,18H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t10-,11-,12+,13+,14+,15-,16-,17-;/m1./s1.
What are the key properties of (Z)-but-2-enedioic acid;2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine?
(Z)-but-2-enedioic acid;2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine has a molecular weight of 443.49 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine is sourced from PubChem (CID 162658471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).