3-hydroxy-2-[N-[6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohex-2-en-1-one

C26H40N2O4 — CID 135422521

IUPAC3-hydroxy-2-[N-[6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohex-2-en-1-one
SMILESCCC/C(=N\CCCCCC/N=C(\CCC)C1=C(O)CCCC1=O)C1=C(O)CCCC1=O
InChIInChI=1S/C26H40N2O4/c1-3-11-19(25-21(29)13-9-14-22(25)30)27-17-7-5-6-8-18-28-20(12-4-2)26-23(31)15-10-16-24(26)32/h29,31H,3-18H2,1-2H3/b27-19+,28-20+
InChIKeyUJXPZLSORORGNV-MKYUKRCKSA-N
MW444.62 g/mol
LogP6.16
Rot. Bonds13

About 3-hydroxy-2-[N-[6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohex-2-en-1-one

3-hydroxy-2-[N-[6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohex-2-en-1-one (PubChem CID 135422521) has the molecular formula C26H40N2O4 and a molecular weight of 444.62 g/mol. Its IUPAC name is 3-hydroxy-2-[N-[6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[N-[6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohex-2-en-1-one
PubChem CID135422521
Molecular FormulaC26H40N2O4
Molecular Weight444.62 g/mol
Exact Mass444.30
IUPAC Name3-hydroxy-2-[N-[6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohex-2-en-1-one
SMILESCCC/C(=N\CCCCCC/N=C(\CCC)C1=C(O)CCCC1=O)C1=C(O)CCCC1=O
InChIInChI=1S/C26H40N2O4/c1-3-11-19(25-21(29)13-9-14-22(25)30)27-17-7-5-6-8-18-28-20(12-4-2)26-23(31)15-10-16-24(26)32/h29,31H,3-18H2,1-2H3/b27-19+,28-20+
InChIKeyUJXPZLSORORGNV-MKYUKRCKSA-N
XLogP6.16
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-hydroxy-2-[N-[6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohex-2-en-1-one 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 3-hydroxy-2-[N-[6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[N-[6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohex-2-en-1-one (CID 135422521) is 3-hydroxy-2-[N-[6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[N-[6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[N-[6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohex-2-en-1-one is CCC/C(=N\CCCCCC/N=C(\CCC)C1=C(O)CCCC1=O)C1=C(O)CCCC1=O.
What is the InChIKey of 3-hydroxy-2-[N-[6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohex-2-en-1-one?
The InChIKey is UJXPZLSORORGNV-MKYUKRCKSA-N. The full InChI is InChI=1S/C26H40N2O4/c1-3-11-19(25-21(29)13-9-14-22(25)30)27-17-7-5-6-8-18-28-20(12-4-2)26-23(31)15-10-16-24(26)32/h29,31H,3-18H2,1-2H3/b27-19+,28-20+.
What are the key properties of 3-hydroxy-2-[N-[6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohex-2-en-1-one?
3-hydroxy-2-[N-[6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohex-2-en-1-one has a molecular weight of 444.62 g/mol, XLogP of 6.16, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[N-[6-[1-(2-hydroxy-6-oxocyclohexen-1-yl)butylideneamino]hexyl]-C-propylcarbonimidoyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135422521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).