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

C13H21NO4 — CID 77056625

IUPAC4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-4-oxobut-2-enoic acid
SMILESCC1(C)CCC(O)(CNC(=O)C=CC(=O)O)CC1
InChIInChI=1S/C13H21NO4/c1-12(2)5-7-13(18,8-6-12)9-14-10(15)3-4-11(16)17/h3-4,18H,5-9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyYJFSSBZBDDIOGQ-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.07
Rot. Bonds4

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

4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-4-oxobut-2-enoic acid (PubChem CID 77056625) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-4-oxobut-2-enoic acid
PubChem CID77056625
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-4-oxobut-2-enoic acid
SMILESCC1(C)CCC(O)(CNC(=O)C=CC(=O)O)CC1
InChIInChI=1S/C13H21NO4/c1-12(2)5-7-13(18,8-6-12)9-14-10(15)3-4-11(16)17/h3-4,18H,5-9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyYJFSSBZBDDIOGQ-UHFFFAOYSA-N
XLogP1.07
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-4-oxobut-2-enoic acid (CID 77056625) is 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-4-oxobut-2-enoic acid is CC1(C)CCC(O)(CNC(=O)C=CC(=O)O)CC1.
What is the InChIKey of 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-4-oxobut-2-enoic acid?
The InChIKey is YJFSSBZBDDIOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-12(2)5-7-13(18,8-6-12)9-14-10(15)3-4-11(16)17/h3-4,18H,5-9H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-4-oxobut-2-enoic acid?
4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-4-oxobut-2-enoic acid has a molecular weight of 255.31 g/mol, XLogP of 1.07, 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]-4-oxobut-2-enoic acid is sourced from PubChem (CID 77056625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).