2,3-dimethyl-4-[(1-methylcyclohexyl)amino]-4-oxobut-2-enoic acid

C13H21NO3 — CID 76992153

IUPAC2,3-dimethyl-4-[(1-methylcyclohexyl)amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC1(C)CCCCC1
InChIInChI=1S/C13H21NO3/c1-9(10(2)12(16)17)11(15)14-13(3)7-5-4-6-8-13/h4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyHGHGANPDYBYIJH-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.25
Rot. Bonds3

About 2,3-dimethyl-4-[(1-methylcyclohexyl)amino]-4-oxobut-2-enoic acid

2,3-dimethyl-4-[(1-methylcyclohexyl)amino]-4-oxobut-2-enoic acid (PubChem CID 76992153) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(1-methylcyclohexyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[(1-methylcyclohexyl)amino]-4-oxobut-2-enoic acid
PubChem CID76992153
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2,3-dimethyl-4-[(1-methylcyclohexyl)amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC1(C)CCCCC1
InChIInChI=1S/C13H21NO3/c1-9(10(2)12(16)17)11(15)14-13(3)7-5-4-6-8-13/h4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyHGHGANPDYBYIJH-UHFFFAOYSA-N
XLogP2.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.25
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 2,3-dimethyl-4-[(1-methylcyclohexyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[(1-methylcyclohexyl)amino]-4-oxobut-2-enoic acid (CID 76992153) is 2,3-dimethyl-4-[(1-methylcyclohexyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[(1-methylcyclohexyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[(1-methylcyclohexyl)amino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC1(C)CCCCC1.
What is the InChIKey of 2,3-dimethyl-4-[(1-methylcyclohexyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is HGHGANPDYBYIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-9(10(2)12(16)17)11(15)14-13(3)7-5-4-6-8-13/h4-8H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2,3-dimethyl-4-[(1-methylcyclohexyl)amino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[(1-methylcyclohexyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 239.31 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[(1-methylcyclohexyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).