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

C19H31NO4 — CID 135519983

IUPAC6-[[(2E)-2-(1-hydroxypentylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid
SMILESCCCC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/CCCCCC(=O)O
InChIInChI=1S/C19H31NO4/c1-4-5-9-15(21)18-14(12-19(2,3)13-16(18)22)20-11-8-6-7-10-17(23)24/h21H,4-13H2,1-3H3,(H,23,24)/b18-15+,20-14+
InChIKeyTZKIWMKYQIJOKA-IWSLWXFRSA-N
MW337.46 g/mol
LogP4.46
Rot. Bonds9

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

6-[[(2E)-2-(1-hydroxypentylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid (PubChem CID 135519983) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is 6-[[(2E)-2-(1-hydroxypentylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(2E)-2-(1-hydroxypentylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid
PubChem CID135519983
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name6-[[(2E)-2-(1-hydroxypentylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid
SMILESCCCC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/CCCCCC(=O)O
InChIInChI=1S/C19H31NO4/c1-4-5-9-15(21)18-14(12-19(2,3)13-16(18)22)20-11-8-6-7-10-17(23)24/h21H,4-13H2,1-3H3,(H,23,24)/b18-15+,20-14+
InChIKeyTZKIWMKYQIJOKA-IWSLWXFRSA-N
XLogP4.46
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.46
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-[[(2E)-2-(1-hydroxypentylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid?
The IUPAC name of 6-[[(2E)-2-(1-hydroxypentylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid (CID 135519983) is 6-[[(2E)-2-(1-hydroxypentylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid.
What is the SMILES notation for 6-[[(2E)-2-(1-hydroxypentylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid?
The canonical SMILES for 6-[[(2E)-2-(1-hydroxypentylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid is CCCC/C(O)=C1\C(=O)CC(C)(C)C\C1=N/CCCCCC(=O)O.
What is the InChIKey of 6-[[(2E)-2-(1-hydroxypentylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid?
The InChIKey is TZKIWMKYQIJOKA-IWSLWXFRSA-N. The full InChI is InChI=1S/C19H31NO4/c1-4-5-9-15(21)18-14(12-19(2,3)13-16(18)22)20-11-8-6-7-10-17(23)24/h21H,4-13H2,1-3H3,(H,23,24)/b18-15+,20-14+.
What are the key properties of 6-[[(2E)-2-(1-hydroxypentylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid?
6-[[(2E)-2-(1-hydroxypentylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid has a molecular weight of 337.46 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2E)-2-(1-hydroxypentylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid is sourced from PubChem (CID 135519983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).