4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

C15H25NO4 — CID 77056626

IUPAC4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCC1(O)CCC(C)(C)CC1
InChIInChI=1S/C15H25NO4/c1-10(11(2)13(18)19)12(17)16-9-15(20)7-5-14(3,4)6-8-15/h20H,5-9H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyDKSGGHHMRPYVEH-UHFFFAOYSA-N
MW283.37 g/mol
LogP1.85
Rot. Bonds4

About 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 77056626) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID77056626
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCC1(O)CCC(C)(C)CC1
InChIInChI=1S/C15H25NO4/c1-10(11(2)13(18)19)12(17)16-9-15(20)7-5-14(3,4)6-8-15/h20H,5-9H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyDKSGGHHMRPYVEH-UHFFFAOYSA-N
XLogP1.85
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2,3-dimethyl-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 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 77056626) is 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NCC1(O)CCC(C)(C)CC1.
What is the InChIKey of 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is DKSGGHHMRPYVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c1-10(11(2)13(18)19)12(17)16-9-15(20)7-5-14(3,4)6-8-15/h20H,5-9H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 283.37 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 77056626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).