(E)-but-2-enedioic acid;1-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazine

C18H24N2O4 — CID 6446353

IUPAC(E)-but-2-enedioic acid;1-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazine
SMILESO=C(O)/C=C/C(=O)O.c1cc2c(cc1N1CCNCC1)CCCC2
InChIInChI=1S/C14H20N2.C4H4O4/c1-2-4-13-11-14(6-5-12(13)3-1)16-9-7-15-8-10-16;5-3(6)1-2-4(7)8/h5-6,11,15H,1-4,7-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJEELGVPCLLMFSI-WLHGVMLRSA-N
MW332.40 g/mol
LogP1.69
Rot. Bonds3

About (E)-but-2-enedioic acid;1-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazine

(E)-but-2-enedioic acid;1-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazine (PubChem CID 6446353) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazine
PubChem CID6446353
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(E)-but-2-enedioic acid;1-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazine
SMILESO=C(O)/C=C/C(=O)O.c1cc2c(cc1N1CCNCC1)CCCC2
InChIInChI=1S/C14H20N2.C4H4O4/c1-2-4-13-11-14(6-5-12(13)3-1)16-9-7-15-8-10-16;5-3(6)1-2-4(7)8/h5-6,11,15H,1-4,7-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJEELGVPCLLMFSI-WLHGVMLRSA-N
XLogP1.69
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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;1-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazine (CID 6446353) is (E)-but-2-enedioic acid;1-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazine is O=C(O)/C=C/C(=O)O.c1cc2c(cc1N1CCNCC1)CCCC2.
What is the InChIKey of (E)-but-2-enedioic acid;1-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazine?
The InChIKey is JEELGVPCLLMFSI-WLHGVMLRSA-N. The full InChI is InChI=1S/C14H20N2.C4H4O4/c1-2-4-13-11-14(6-5-12(13)3-1)16-9-7-15-8-10-16;5-3(6)1-2-4(7)8/h5-6,11,15H,1-4,7-10H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazine?
(E)-but-2-enedioic acid;1-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazine has a molecular weight of 332.40 g/mol, XLogP of 1.69, 3 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;1-(5,6,7,8-tetrahydronaphthalen-2-yl)piperazine is sourced from PubChem (CID 6446353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).