decyl 4-[(2,6-dioxocyclohexyl)methylideneamino]benzoate

C24H33NO4 — CID 57042355

IUPACdecyl 4-[(2,6-dioxocyclohexyl)methylideneamino]benzoate
SMILESCCCCCCCCCCOC(=O)c1ccc(/N=C/C2C(=O)CCCC2=O)cc1
InChIInChI=1S/C24H33NO4/c1-2-3-4-5-6-7-8-9-17-29-24(28)19-13-15-20(16-14-19)25-18-21-22(26)11-10-12-23(21)27/h13-16,18,21H,2-12,17H2,1H3/b25-18+
InChIKeyTYLRAHSARXHAOQ-XIEYBQDHSA-N
MW399.53 g/mol
LogP5.62
Rot. Bonds12

About decyl 4-[(2,6-dioxocyclohexyl)methylideneamino]benzoate

decyl 4-[(2,6-dioxocyclohexyl)methylideneamino]benzoate (PubChem CID 57042355) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is decyl 4-[(2,6-dioxocyclohexyl)methylideneamino]benzoate.

Molecular Properties

Compound Namedecyl 4-[(2,6-dioxocyclohexyl)methylideneamino]benzoate
PubChem CID57042355
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Namedecyl 4-[(2,6-dioxocyclohexyl)methylideneamino]benzoate
SMILESCCCCCCCCCCOC(=O)c1ccc(/N=C/C2C(=O)CCCC2=O)cc1
InChIInChI=1S/C24H33NO4/c1-2-3-4-5-6-7-8-9-17-29-24(28)19-13-15-20(16-14-19)25-18-21-22(26)11-10-12-23(21)27/h13-16,18,21H,2-12,17H2,1H3/b25-18+
InChIKeyTYLRAHSARXHAOQ-XIEYBQDHSA-N
XLogP5.62
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

pentyl 4-[(4,4-diethyl-2,6-dioxocyclohexyl)methylideneamino]benzoate
CID 57288329
tridecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
CID 135721297
nonyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
CID 135721292
hexadecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
CID 135721324
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
octyl 4-(benzylideneamino)benzoate
CID 21231557
4-O-cyclobutyl 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740373
decyl 4-azidobenzoate
CID 141242646
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
1-O-dodecyl 4-O-octadec-9-enyl benzene-1,4-dicarboxylate
CID 54427395
1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate
CID 67832081

Frequently Asked Questions

What is the IUPAC name of decyl 4-[(2,6-dioxocyclohexyl)methylideneamino]benzoate?
The IUPAC name of decyl 4-[(2,6-dioxocyclohexyl)methylideneamino]benzoate (CID 57042355) is decyl 4-[(2,6-dioxocyclohexyl)methylideneamino]benzoate.
What is the SMILES notation for decyl 4-[(2,6-dioxocyclohexyl)methylideneamino]benzoate?
The canonical SMILES for decyl 4-[(2,6-dioxocyclohexyl)methylideneamino]benzoate is CCCCCCCCCCOC(=O)c1ccc(/N=C/C2C(=O)CCCC2=O)cc1.
What is the InChIKey of decyl 4-[(2,6-dioxocyclohexyl)methylideneamino]benzoate?
The InChIKey is TYLRAHSARXHAOQ-XIEYBQDHSA-N. The full InChI is InChI=1S/C24H33NO4/c1-2-3-4-5-6-7-8-9-17-29-24(28)19-13-15-20(16-14-19)25-18-21-22(26)11-10-12-23(21)27/h13-16,18,21H,2-12,17H2,1H3/b25-18+.
What are the key properties of decyl 4-[(2,6-dioxocyclohexyl)methylideneamino]benzoate?
decyl 4-[(2,6-dioxocyclohexyl)methylideneamino]benzoate has a molecular weight of 399.53 g/mol, XLogP of 5.62, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 4-[(2,6-dioxocyclohexyl)methylideneamino]benzoate is sourced from PubChem (CID 57042355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).