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

C27H39NO4 — CID 135721297

IUPACtridecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
SMILESCCCCCCCCCCCCCOC(=O)c1ccc(/N=C/C2=C(O)CCCC2=O)cc1
InChIInChI=1S/C27H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-20-32-27(31)22-16-18-23(19-17-22)28-21-24-25(29)14-13-15-26(24)30/h16-19,21,29H,2-15,20H2,1H3/b28-21+
InChIKeyWMAFTMIAKPULNF-SGWCAAJKSA-N
MW441.61 g/mol
LogP7.42
Rot. Bonds15

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

tridecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate (PubChem CID 135721297) has the molecular formula C27H39NO4 and a molecular weight of 441.61 g/mol. Its IUPAC name is tridecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate.

Molecular Properties

Compound Nametridecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
PubChem CID135721297
Molecular FormulaC27H39NO4
Molecular Weight441.61 g/mol
Exact Mass441.29
IUPAC Nametridecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
SMILESCCCCCCCCCCCCCOC(=O)c1ccc(/N=C/C2=C(O)CCCC2=O)cc1
InChIInChI=1S/C27H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-20-32-27(31)22-16-18-23(19-17-22)28-21-24-25(29)14-13-15-26(24)30/h16-19,21,29H,2-15,20H2,1H3/b28-21+
InChIKeyWMAFTMIAKPULNF-SGWCAAJKSA-N
XLogP7.42
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.61
LogP ≤ 57.42
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

nonyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
CID 135721292
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
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
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 tridecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate?
The IUPAC name of tridecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate (CID 135721297) is tridecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate.
What is the SMILES notation for tridecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate?
The canonical SMILES for tridecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate is CCCCCCCCCCCCCOC(=O)c1ccc(/N=C/C2=C(O)CCCC2=O)cc1.
What is the InChIKey of tridecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate?
The InChIKey is WMAFTMIAKPULNF-SGWCAAJKSA-N. The full InChI is InChI=1S/C27H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-20-32-27(31)22-16-18-23(19-17-22)28-21-24-25(29)14-13-15-26(24)30/h16-19,21,29H,2-15,20H2,1H3/b28-21+.
What are the key properties of tridecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate?
tridecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate has a molecular weight of 441.61 g/mol, XLogP of 7.42, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate is sourced from PubChem (CID 135721297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).