(E)-4-[(4-methylcyclohexyl)amino]but-2-enoic acid

C11H19NO2 — CID 103234000

IUPAC(E)-4-[(4-methylcyclohexyl)amino]but-2-enoic acid
SMILESCC1CCC(NC/C=C/C(=O)O)CC1
InChIInChI=1S/C11H19NO2/c1-9-4-6-10(7-5-9)12-8-2-3-11(13)14/h2-3,9-10,12H,4-8H2,1H3,(H,13,14)/b3-2+
InChIKeyMACRDKVBDGHDCE-NSCUHMNNSA-N
MW197.28 g/mol
LogP1.80
Rot. Bonds4

About (E)-4-[(4-methylcyclohexyl)amino]but-2-enoic acid

(E)-4-[(4-methylcyclohexyl)amino]but-2-enoic acid (PubChem CID 103234000) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (E)-4-[(4-methylcyclohexyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(4-methylcyclohexyl)amino]but-2-enoic acid
PubChem CID103234000
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(E)-4-[(4-methylcyclohexyl)amino]but-2-enoic acid
SMILESCC1CCC(NC/C=C/C(=O)O)CC1
InChIInChI=1S/C11H19NO2/c1-9-4-6-10(7-5-9)12-8-2-3-11(13)14/h2-3,9-10,12H,4-8H2,1H3,(H,13,14)/b3-2+
InChIKeyMACRDKVBDGHDCE-NSCUHMNNSA-N
XLogP1.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.80
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 (E)-4-[(4-methylcyclohexyl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[(4-methylcyclohexyl)amino]but-2-enoic acid (CID 103234000) is (E)-4-[(4-methylcyclohexyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(4-methylcyclohexyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(4-methylcyclohexyl)amino]but-2-enoic acid is CC1CCC(NC/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-[(4-methylcyclohexyl)amino]but-2-enoic acid?
The InChIKey is MACRDKVBDGHDCE-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H19NO2/c1-9-4-6-10(7-5-9)12-8-2-3-11(13)14/h2-3,9-10,12H,4-8H2,1H3,(H,13,14)/b3-2+.
What are the key properties of (E)-4-[(4-methylcyclohexyl)amino]but-2-enoic acid?
(E)-4-[(4-methylcyclohexyl)amino]but-2-enoic acid has a molecular weight of 197.28 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4-methylcyclohexyl)amino]but-2-enoic acid is sourced from PubChem (CID 103234000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).