methyl 4-[1-(hexadecanoylamino)ethenyl]benzoate

C26H41NO3 — CID 131985950

IUPACmethyl 4-[1-(hexadecanoylamino)ethenyl]benzoate
SMILESC=C(NC(=O)CCCCCCCCCCCCCCC)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(28)27-22(2)23-18-20-24(21-19-23)26(29)30-3/h18-21H,2,4-17H2,1,3H3,(H,27,28)
InChIKeyLAMFKIDOHVQVTK-UHFFFAOYSA-N
MW415.62 g/mol
LogP7.04
Rot. Bonds17

About methyl 4-[1-(hexadecanoylamino)ethenyl]benzoate

methyl 4-[1-(hexadecanoylamino)ethenyl]benzoate (PubChem CID 131985950) has the molecular formula C26H41NO3 and a molecular weight of 415.62 g/mol. Its IUPAC name is methyl 4-[1-(hexadecanoylamino)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(hexadecanoylamino)ethenyl]benzoate
PubChem CID131985950
Molecular FormulaC26H41NO3
Molecular Weight415.62 g/mol
Exact Mass415.31
IUPAC Namemethyl 4-[1-(hexadecanoylamino)ethenyl]benzoate
SMILESC=C(NC(=O)CCCCCCCCCCCCCCC)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(28)27-22(2)23-18-20-24(21-19-23)26(29)30-3/h18-21H,2,4-17H2,1,3H3,(H,27,28)
InChIKeyLAMFKIDOHVQVTK-UHFFFAOYSA-N
XLogP7.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-nonanoylbenzoate
CID 70923237
methyl 4-(pentanoylcarbamothioylamino)benzoate
CID 4925700
methyl 4-[(Z)-(hexadecanoylhydrazinylidene)methyl]benzoate
CID 98298248
methyl 3,4-bis(tetradecanoylamino)benzoate
CID 154194346
hexane;methyl 4-methylbenzoate
CID 143689226
dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842
methyl benzoate;undecan-6-one
CID 174958584
dimethyl 5-(nonanoylamino)benzene-1,3-dicarboxylate
CID 3527514
dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate
CID 3567810
propyl 4-(tetradecanoylcarbamothioylamino)benzoate
CID 54791851
methyl 4-(heptadecylcarbamoyl)benzoate
CID 177386884
methyl 4-(hexadecylcarbamoyl)benzoate
CID 17178172

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(hexadecanoylamino)ethenyl]benzoate?
The IUPAC name of methyl 4-[1-(hexadecanoylamino)ethenyl]benzoate (CID 131985950) is methyl 4-[1-(hexadecanoylamino)ethenyl]benzoate.
What is the SMILES notation for methyl 4-[1-(hexadecanoylamino)ethenyl]benzoate?
The canonical SMILES for methyl 4-[1-(hexadecanoylamino)ethenyl]benzoate is C=C(NC(=O)CCCCCCCCCCCCCCC)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[1-(hexadecanoylamino)ethenyl]benzoate?
The InChIKey is LAMFKIDOHVQVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(28)27-22(2)23-18-20-24(21-19-23)26(29)30-3/h18-21H,2,4-17H2,1,3H3,(H,27,28).
What are the key properties of methyl 4-[1-(hexadecanoylamino)ethenyl]benzoate?
methyl 4-[1-(hexadecanoylamino)ethenyl]benzoate has a molecular weight of 415.62 g/mol, XLogP of 7.04, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(hexadecanoylamino)ethenyl]benzoate is sourced from PubChem (CID 131985950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).