(E)-but-2-enedioic acid;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine

C24H27NO5 — CID 6438261

IUPAC(E)-but-2-enedioic acid;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine
SMILESO=C(O)/C=C/C(=O)O.c1ccc2c(c1)CCc1ccccc1C2OC1CCCNC1
InChIInChI=1S/C20H23NO.C4H4O4/c1-3-9-18-15(6-1)11-12-16-7-2-4-10-19(16)20(18)22-17-8-5-13-21-14-17;5-3(6)1-2-4(7)8/h1-4,6-7,9-10,17,20-21H,5,8,11-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUBCWZGYNAGVAKY-WLHGVMLRSA-N
MW409.48 g/mol
LogP3.36
Rot. Bonds4

About (E)-but-2-enedioic acid;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine

(E)-but-2-enedioic acid;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine (PubChem CID 6438261) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine
PubChem CID6438261
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name(E)-but-2-enedioic acid;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine
SMILESO=C(O)/C=C/C(=O)O.c1ccc2c(c1)CCc1ccccc1C2OC1CCCNC1
InChIInChI=1S/C20H23NO.C4H4O4/c1-3-9-18-15(6-1)11-12-16-7-2-4-10-19(16)20(18)22-17-8-5-13-21-14-17;5-3(6)1-2-4(7)8/h1-4,6-7,9-10,17,20-21H,5,8,11-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUBCWZGYNAGVAKY-WLHGVMLRSA-N
XLogP3.36
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine?
The IUPAC name of (E)-but-2-enedioic acid;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine (CID 6438261) is (E)-but-2-enedioic acid;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine.
What is the SMILES notation for (E)-but-2-enedioic acid;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine?
The canonical SMILES for (E)-but-2-enedioic acid;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine is O=C(O)/C=C/C(=O)O.c1ccc2c(c1)CCc1ccccc1C2OC1CCCNC1.
What is the InChIKey of (E)-but-2-enedioic acid;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine?
The InChIKey is UBCWZGYNAGVAKY-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H23NO.C4H4O4/c1-3-9-18-15(6-1)11-12-16-7-2-4-10-19(16)20(18)22-17-8-5-13-21-14-17;5-3(6)1-2-4(7)8/h1-4,6-7,9-10,17,20-21H,5,8,11-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine?
(E)-but-2-enedioic acid;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine has a molecular weight of 409.48 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine is sourced from PubChem (CID 6438261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).