(E)-but-2-enedioic acid;2-(2,2-dicyclohexylethyl)-1-ethylpiperidine

C25H43NO4 — CID 50990468

IUPAC(E)-but-2-enedioic acid;2-(2,2-dicyclohexylethyl)-1-ethylpiperidine
SMILESCCN1CCCCC1CC(C1CCCCC1)C1CCCCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H39N.C4H4O4/c1-2-22-16-10-9-15-20(22)17-21(18-11-5-3-6-12-18)19-13-7-4-8-14-19;5-3(6)1-2-4(7)8/h18-21H,2-17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOPPBNXXGPKDMPH-WLHGVMLRSA-N
MW421.62 g/mol
LogP5.74
Rot. Bonds7

About (E)-but-2-enedioic acid;2-(2,2-dicyclohexylethyl)-1-ethylpiperidine

(E)-but-2-enedioic acid;2-(2,2-dicyclohexylethyl)-1-ethylpiperidine (PubChem CID 50990468) has the molecular formula C25H43NO4 and a molecular weight of 421.62 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(2,2-dicyclohexylethyl)-1-ethylpiperidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(2,2-dicyclohexylethyl)-1-ethylpiperidine
PubChem CID50990468
Molecular FormulaC25H43NO4
Molecular Weight421.62 g/mol
Exact Mass421.32
IUPAC Name(E)-but-2-enedioic acid;2-(2,2-dicyclohexylethyl)-1-ethylpiperidine
SMILESCCN1CCCCC1CC(C1CCCCC1)C1CCCCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H39N.C4H4O4/c1-2-22-16-10-9-15-20(22)17-21(18-11-5-3-6-12-18)19-13-7-4-8-14-19;5-3(6)1-2-4(7)8/h18-21H,2-17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOPPBNXXGPKDMPH-WLHGVMLRSA-N
XLogP5.74
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.62
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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;2-(2,2-dicyclohexylethyl)-1-ethylpiperidine?
The IUPAC name of (E)-but-2-enedioic acid;2-(2,2-dicyclohexylethyl)-1-ethylpiperidine (CID 50990468) is (E)-but-2-enedioic acid;2-(2,2-dicyclohexylethyl)-1-ethylpiperidine.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(2,2-dicyclohexylethyl)-1-ethylpiperidine?
The canonical SMILES for (E)-but-2-enedioic acid;2-(2,2-dicyclohexylethyl)-1-ethylpiperidine is CCN1CCCCC1CC(C1CCCCC1)C1CCCCC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(2,2-dicyclohexylethyl)-1-ethylpiperidine?
The InChIKey is OPPBNXXGPKDMPH-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H39N.C4H4O4/c1-2-22-16-10-9-15-20(22)17-21(18-11-5-3-6-12-18)19-13-7-4-8-14-19;5-3(6)1-2-4(7)8/h18-21H,2-17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-(2,2-dicyclohexylethyl)-1-ethylpiperidine?
(E)-but-2-enedioic acid;2-(2,2-dicyclohexylethyl)-1-ethylpiperidine has a molecular weight of 421.62 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-(2,2-dicyclohexylethyl)-1-ethylpiperidine is sourced from PubChem (CID 50990468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).