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

C12H19NO3 — CID 43579793

IUPAC(E)-4-[methyl-(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid
SMILESCC1CCC(N(C)C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C12H19NO3/c1-9-3-5-10(6-4-9)13(2)11(14)7-8-12(15)16/h7-10H,3-6H2,1-2H3,(H,15,16)/b8-7+
InChIKeyJGBRNXFHBCVNSY-BQYQJAHWSA-N
MW225.29 g/mol
LogP1.66
Rot. Bonds3

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

(E)-4-[methyl-(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid (PubChem CID 43579793) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (E)-4-[methyl-(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[methyl-(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid
PubChem CID43579793
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(E)-4-[methyl-(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid
SMILESCC1CCC(N(C)C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C12H19NO3/c1-9-3-5-10(6-4-9)13(2)11(14)7-8-12(15)16/h7-10H,3-6H2,1-2H3,(H,15,16)/b8-7+
InChIKeyJGBRNXFHBCVNSY-BQYQJAHWSA-N
XLogP1.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.66
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-[methyl-(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[methyl-(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid (CID 43579793) is (E)-4-[methyl-(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[methyl-(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[methyl-(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid is CC1CCC(N(C)C(=O)/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-[methyl-(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is JGBRNXFHBCVNSY-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H19NO3/c1-9-3-5-10(6-4-9)13(2)11(14)7-8-12(15)16/h7-10H,3-6H2,1-2H3,(H,15,16)/b8-7+.
What are the key properties of (E)-4-[methyl-(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[methyl-(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[methyl-(4-methylcyclohexyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 43579793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).