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

C22H35NO9 — CID 167688012

IUPAC(Z)-but-2-enedioic acid;2-[[(1R,4S,5R,9R,10S,12R,13S)-1,4,5,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
SMILESC[C@@H]1C2CC[C@@H](C)[C@]3(C)CC[C@@]4(C)OO[C@@]23[C@H](O[C@@H]1OCCN)O4.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H31NO5.C4H4O4/c1-11-5-6-13-12(2)14(20-10-9-19)21-15-18(13)16(11,3)7-8-17(4,22-15)23-24-18;5-3(6)1-2-4(7)8/h11-15H,5-10,19H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,12-,13?,14+,15-,16+,17-,18-;/m1./s1
InChIKeyKTOKRVOCSAAJOH-BVZMPKKGSA-N
MW457.52 g/mol
LogP2.27
Rot. Bonds5

About (Z)-but-2-enedioic acid;2-[[(1R,4S,5R,9R,10S,12R,13S)-1,4,5,9-tetramethyl-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,9R,10S,12R,13S)-1,4,5,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine (PubChem CID 167688012) has the molecular formula C22H35NO9 and a molecular weight of 457.52 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-[[(1R,4S,5R,9R,10S,12R,13S)-1,4,5,9-tetramethyl-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,9R,10S,12R,13S)-1,4,5,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
PubChem CID167688012
Molecular FormulaC22H35NO9
Molecular Weight457.52 g/mol
Exact Mass457.23
IUPAC Name(Z)-but-2-enedioic acid;2-[[(1R,4S,5R,9R,10S,12R,13S)-1,4,5,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
SMILESC[C@@H]1C2CC[C@@H](C)[C@]3(C)CC[C@@]4(C)OO[C@@]23[C@H](O[C@@H]1OCCN)O4.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H31NO5.C4H4O4/c1-11-5-6-13-12(2)14(20-10-9-19)21-15-18(13)16(11,3)7-8-17(4,22-15)23-24-18;5-3(6)1-2-4(7)8/h11-15H,5-10,19H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,12-,13?,14+,15-,16+,17-,18-;/m1./s1
InChIKeyKTOKRVOCSAAJOH-BVZMPKKGSA-N
XLogP2.27
TPSA146.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 52.27
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-[[(1R,4S,5R,9R,10S,12R,13S)-1,4,5,9-tetramethyl-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,9R,10S,12R,13S)-1,4,5,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine (CID 167688012) is (Z)-but-2-enedioic acid;2-[[(1R,4S,5R,9R,10S,12R,13S)-1,4,5,9-tetramethyl-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,9R,10S,12R,13S)-1,4,5,9-tetramethyl-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,9R,10S,12R,13S)-1,4,5,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine is C[C@@H]1C2CC[C@@H](C)[C@]3(C)CC[C@@]4(C)OO[C@@]23[C@H](O[C@@H]1OCCN)O4.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-[[(1R,4S,5R,9R,10S,12R,13S)-1,4,5,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine?
The InChIKey is KTOKRVOCSAAJOH-BVZMPKKGSA-N. The full InChI is InChI=1S/C18H31NO5.C4H4O4/c1-11-5-6-13-12(2)14(20-10-9-19)21-15-18(13)16(11,3)7-8-17(4,22-15)23-24-18;5-3(6)1-2-4(7)8/h11-15H,5-10,19H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,12-,13?,14+,15-,16+,17-,18-;/m1./s1.
What are the key properties of (Z)-but-2-enedioic acid;2-[[(1R,4S,5R,9R,10S,12R,13S)-1,4,5,9-tetramethyl-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,9R,10S,12R,13S)-1,4,5,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine has a molecular weight of 457.52 g/mol, XLogP of 2.27, 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,9R,10S,12R,13S)-1,4,5,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine is sourced from PubChem (CID 167688012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).