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

C11H17NO3 — CID 43529705

IUPAC(E)-4-[(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid
SMILESCC1CCC(NC(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C11H17NO3/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15/h6-9H,2-5H2,1H3,(H,12,13)(H,14,15)/b7-6+
InChIKeyALVOBCQMUNQCLK-VOTSOKGWSA-N
MW211.26 g/mol
LogP1.32
Rot. Bonds3

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

(E)-4-[(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid (PubChem CID 43529705) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is (E)-4-[(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid
PubChem CID43529705
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name(E)-4-[(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid
SMILESCC1CCC(NC(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C11H17NO3/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15/h6-9H,2-5H2,1H3,(H,12,13)(H,14,15)/b7-6+
InChIKeyALVOBCQMUNQCLK-VOTSOKGWSA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid (CID 43529705) is (E)-4-[(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid is CC1CCC(NC(=O)/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-[(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is ALVOBCQMUNQCLK-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H17NO3/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15/h6-9H,2-5H2,1H3,(H,12,13)(H,14,15)/b7-6+.
What are the key properties of (E)-4-[(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 211.26 g/mol, XLogP of 1.32, 3 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]-4-oxobut-2-enoic acid is sourced from PubChem (CID 43529705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).