nonyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate

C23H31NO4 — CID 135721292

IUPACnonyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
SMILESCCCCCCCCCOC(=O)c1ccc(/N=C/C2=C(O)CCCC2=O)cc1
InChIInChI=1S/C23H31NO4/c1-2-3-4-5-6-7-8-16-28-23(27)18-12-14-19(15-13-18)24-17-20-21(25)10-9-11-22(20)26/h12-15,17,25H,2-11,16H2,1H3/b24-17+
InChIKeyBHOXIHURAZKLOS-JJIBRWJFSA-N
MW385.50 g/mol
LogP5.86
Rot. Bonds11

About nonyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate

nonyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate (PubChem CID 135721292) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is nonyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate.

Molecular Properties

Compound Namenonyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
PubChem CID135721292
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Namenonyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
SMILESCCCCCCCCCOC(=O)c1ccc(/N=C/C2=C(O)CCCC2=O)cc1
InChIInChI=1S/C23H31NO4/c1-2-3-4-5-6-7-8-16-28-23(27)18-12-14-19(15-13-18)24-17-20-21(25)10-9-11-22(20)26/h12-15,17,25H,2-11,16H2,1H3/b24-17+
InChIKeyBHOXIHURAZKLOS-JJIBRWJFSA-N
XLogP5.86
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.50
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tridecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
CID 135721297
hexadecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
CID 135721324
decyl 4-[(2,6-dioxocyclohexyl)methylideneamino]benzoate
CID 57042355
octyl 4-(benzylideneamino)benzoate
CID 21231557
ethyl 3-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
CID 135470572
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135432631
5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912163
3-[4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912154
3-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912153
pentyl 4-[(4-phenylphenyl)methylideneamino]benzoate
CID 71325634

Frequently Asked Questions

What is the IUPAC name of nonyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate?
The IUPAC name of nonyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate (CID 135721292) is nonyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate.
What is the SMILES notation for nonyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate?
The canonical SMILES for nonyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate is CCCCCCCCCOC(=O)c1ccc(/N=C/C2=C(O)CCCC2=O)cc1.
What is the InChIKey of nonyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate?
The InChIKey is BHOXIHURAZKLOS-JJIBRWJFSA-N. The full InChI is InChI=1S/C23H31NO4/c1-2-3-4-5-6-7-8-16-28-23(27)18-12-14-19(15-13-18)24-17-20-21(25)10-9-11-22(20)26/h12-15,17,25H,2-11,16H2,1H3/b24-17+.
What are the key properties of nonyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate?
nonyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate has a molecular weight of 385.50 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate is sourced from PubChem (CID 135721292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).