(Z)-2-ethyl-4-[(4-ethylcyclohexyl)amino]but-2-enoic acid

C14H25NO2 — CID 103243799

IUPAC(Z)-2-ethyl-4-[(4-ethylcyclohexyl)amino]but-2-enoic acid
SMILESCC/C(=C/CNC1CCC(CC)CC1)C(=O)O
InChIInChI=1S/C14H25NO2/c1-3-11-5-7-13(8-6-11)15-10-9-12(4-2)14(16)17/h9,11,13,15H,3-8,10H2,1-2H3,(H,16,17)/b12-9-
InChIKeyNRIWETQHFOLNAA-XFXZXTDPSA-N
MW239.36 g/mol
LogP2.97
Rot. Bonds6

About (Z)-2-ethyl-4-[(4-ethylcyclohexyl)amino]but-2-enoic acid

(Z)-2-ethyl-4-[(4-ethylcyclohexyl)amino]but-2-enoic acid (PubChem CID 103243799) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is (Z)-2-ethyl-4-[(4-ethylcyclohexyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4-[(4-ethylcyclohexyl)amino]but-2-enoic acid
PubChem CID103243799
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name(Z)-2-ethyl-4-[(4-ethylcyclohexyl)amino]but-2-enoic acid
SMILESCC/C(=C/CNC1CCC(CC)CC1)C(=O)O
InChIInChI=1S/C14H25NO2/c1-3-11-5-7-13(8-6-11)15-10-9-12(4-2)14(16)17/h9,11,13,15H,3-8,10H2,1-2H3,(H,16,17)/b12-9-
InChIKeyNRIWETQHFOLNAA-XFXZXTDPSA-N
XLogP2.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.97
H-Bond Donors ≤ 52
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 (Z)-2-ethyl-4-[(4-ethylcyclohexyl)amino]but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4-[(4-ethylcyclohexyl)amino]but-2-enoic acid (CID 103243799) is (Z)-2-ethyl-4-[(4-ethylcyclohexyl)amino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4-[(4-ethylcyclohexyl)amino]but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4-[(4-ethylcyclohexyl)amino]but-2-enoic acid is CC/C(=C/CNC1CCC(CC)CC1)C(=O)O.
What is the InChIKey of (Z)-2-ethyl-4-[(4-ethylcyclohexyl)amino]but-2-enoic acid?
The InChIKey is NRIWETQHFOLNAA-XFXZXTDPSA-N. The full InChI is InChI=1S/C14H25NO2/c1-3-11-5-7-13(8-6-11)15-10-9-12(4-2)14(16)17/h9,11,13,15H,3-8,10H2,1-2H3,(H,16,17)/b12-9-.
What are the key properties of (Z)-2-ethyl-4-[(4-ethylcyclohexyl)amino]but-2-enoic acid?
(Z)-2-ethyl-4-[(4-ethylcyclohexyl)amino]but-2-enoic acid has a molecular weight of 239.36 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-4-[(4-ethylcyclohexyl)amino]but-2-enoic acid is sourced from PubChem (CID 103243799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).