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

C12H21NO2 — CID 103233988

IUPAC(Z)-2-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid
SMILESC/C(=C/CNC1CCC(C)CC1)C(=O)O
InChIInChI=1S/C12H21NO2/c1-9-3-5-11(6-4-9)13-8-7-10(2)12(14)15/h7,9,11,13H,3-6,8H2,1-2H3,(H,14,15)/b10-7-
InChIKeyBOBRARITYKVAFV-YFHOEESVSA-N
MW211.30 g/mol
LogP2.19
Rot. Bonds4

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

(Z)-2-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid (PubChem CID 103233988) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is (Z)-2-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid
PubChem CID103233988
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name(Z)-2-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid
SMILESC/C(=C/CNC1CCC(C)CC1)C(=O)O
InChIInChI=1S/C12H21NO2/c1-9-3-5-11(6-4-9)13-8-7-10(2)12(14)15/h7,9,11,13H,3-6,8H2,1-2H3,(H,14,15)/b10-7-
InChIKeyBOBRARITYKVAFV-YFHOEESVSA-N
XLogP2.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.19
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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Related Compounds

2-Methyl-3-[4-(methylamino)cyclohexyl]prop-2-enoic acid
CID 69006607
(E)-but-2-enoic acid;2,4,6-trimethylpiperidine
CID 70599349
But-2-enoic acid;2,4,6-trimethylpiperidine
CID 70599351
4-(Heptylamino)-2-methylbut-2-enoic acid
CID 90918396
4-(Hexylamino)-2-methylbut-2-enoic acid
CID 91289682
2-Methyl-4-(octylamino)but-2-enoic acid
CID 91417595
(Z)-4-[(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid
CID 127020900
4-(2-Ethylhexylamino)-3-methyl-4-oxobut-2-enoic acid
CID 173056744
4-(Cyclohexylamino)-2-methyl-4-oxobut-2-enoic acid
CID 843153
(Z)-4-(cyclohexylamino)-2-methyl-4-oxobut-2-enoic acid
CID 843154
(E)-3-Cyclohexylcarbamoyl-2-methyl-acrylic acid
CID 5412386
(E)-4-[(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid
CID 43529705

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid?
The IUPAC name of (Z)-2-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid (CID 103233988) is (Z)-2-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid is C/C(=C/CNC1CCC(C)CC1)C(=O)O.
What is the InChIKey of (Z)-2-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid?
The InChIKey is BOBRARITYKVAFV-YFHOEESVSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9-3-5-11(6-4-9)13-8-7-10(2)12(14)15/h7,9,11,13H,3-6,8H2,1-2H3,(H,14,15)/b10-7-.
What are the key properties of (Z)-2-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid?
(Z)-2-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid has a molecular weight of 211.30 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-[(4-methylcyclohexyl)amino]but-2-enoic acid is sourced from PubChem (CID 103233988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).