6-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid

C22H29NO4 — CID 135496919

IUPAC6-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid
SMILESCC1(C)CC(=O)C(=C(O)Cc2ccccc2)/C(=N/CCCCCC(=O)O)C1
InChIInChI=1S/C22H29NO4/c1-22(2)14-17(23-12-8-4-7-11-20(26)27)21(19(25)15-22)18(24)13-16-9-5-3-6-10-16/h3,5-6,9-10,24H,4,7-8,11-15H2,1-2H3,(H,26,27)/b21-18?,23-17+
InChIKeyIWJIRELSQVYMKF-WDJKLLJXSA-N
MW371.48 g/mol
LogP4.52
Rot. Bonds8

About 6-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid

6-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid (PubChem CID 135496919) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is 6-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid
PubChem CID135496919
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name6-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid
SMILESCC1(C)CC(=O)C(=C(O)Cc2ccccc2)/C(=N/CCCCCC(=O)O)C1
InChIInChI=1S/C22H29NO4/c1-22(2)14-17(23-12-8-4-7-11-20(26)27)21(19(25)15-22)18(24)13-16-9-5-3-6-10-16/h3,5-6,9-10,24H,4,7-8,11-15H2,1-2H3,(H,26,27)/b21-18?,23-17+
InChIKeyIWJIRELSQVYMKF-WDJKLLJXSA-N
XLogP4.52
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid?
The IUPAC name of 6-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid (CID 135496919) is 6-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid?
The canonical SMILES for 6-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid is CC1(C)CC(=O)C(=C(O)Cc2ccccc2)/C(=N/CCCCCC(=O)O)C1.
What is the InChIKey of 6-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid?
The InChIKey is IWJIRELSQVYMKF-WDJKLLJXSA-N. The full InChI is InChI=1S/C22H29NO4/c1-22(2)14-17(23-12-8-4-7-11-20(26)27)21(19(25)15-22)18(24)13-16-9-5-3-6-10-16/h3,5-6,9-10,24H,4,7-8,11-15H2,1-2H3,(H,26,27)/b21-18?,23-17+.
What are the key properties of 6-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid?
6-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid has a molecular weight of 371.48 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid is sourced from PubChem (CID 135496919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).