(E)-4-[(4-ethylcyclohexyl)-methylamino]-4-oxobut-2-enoic acid

C13H21NO3 — CID 54907809

IUPAC(E)-4-[(4-ethylcyclohexyl)-methylamino]-4-oxobut-2-enoic acid
SMILESCCC1CCC(N(C)C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C13H21NO3/c1-3-10-4-6-11(7-5-10)14(2)12(15)8-9-13(16)17/h8-11H,3-7H2,1-2H3,(H,16,17)/b9-8+
InChIKeyWEEQEZQCUBEJRW-CMDGGOBGSA-N
MW239.31 g/mol
LogP2.05
Rot. Bonds4

About (E)-4-[(4-ethylcyclohexyl)-methylamino]-4-oxobut-2-enoic acid

(E)-4-[(4-ethylcyclohexyl)-methylamino]-4-oxobut-2-enoic acid (PubChem CID 54907809) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (E)-4-[(4-ethylcyclohexyl)-methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(4-ethylcyclohexyl)-methylamino]-4-oxobut-2-enoic acid
PubChem CID54907809
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(E)-4-[(4-ethylcyclohexyl)-methylamino]-4-oxobut-2-enoic acid
SMILESCCC1CCC(N(C)C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C13H21NO3/c1-3-10-4-6-11(7-5-10)14(2)12(15)8-9-13(16)17/h8-11H,3-7H2,1-2H3,(H,16,17)/b9-8+
InChIKeyWEEQEZQCUBEJRW-CMDGGOBGSA-N
XLogP2.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-4-[(4-ethylcyclohexyl)-methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(4-ethylcyclohexyl)-methylamino]-4-oxobut-2-enoic acid (CID 54907809) is (E)-4-[(4-ethylcyclohexyl)-methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(4-ethylcyclohexyl)-methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(4-ethylcyclohexyl)-methylamino]-4-oxobut-2-enoic acid is CCC1CCC(N(C)C(=O)/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-[(4-ethylcyclohexyl)-methylamino]-4-oxobut-2-enoic acid?
The InChIKey is WEEQEZQCUBEJRW-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-10-4-6-11(7-5-10)14(2)12(15)8-9-13(16)17/h8-11H,3-7H2,1-2H3,(H,16,17)/b9-8+.
What are the key properties of (E)-4-[(4-ethylcyclohexyl)-methylamino]-4-oxobut-2-enoic acid?
(E)-4-[(4-ethylcyclohexyl)-methylamino]-4-oxobut-2-enoic acid has a molecular weight of 239.31 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4-ethylcyclohexyl)-methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54907809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).