methyl (E)-7-(2-aminophenyl)hept-6-enoate

C14H19NO2 — CID 22010656

IUPACmethyl (E)-7-(2-aminophenyl)hept-6-enoate
SMILESCOC(=O)CCCC/C=C/c1ccccc1N
InChIInChI=1S/C14H19NO2/c1-17-14(16)11-5-3-2-4-8-12-9-6-7-10-13(12)15/h4,6-10H,2-3,5,11,15H2,1H3/b8-4+
InChIKeyJZBHAQXTLMFGSR-XBXARRHUSA-N
MW233.31 g/mol
LogP3.02
Rot. Bonds6

About methyl (E)-7-(2-aminophenyl)hept-6-enoate

methyl (E)-7-(2-aminophenyl)hept-6-enoate (PubChem CID 22010656) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl (E)-7-(2-aminophenyl)hept-6-enoate.

Molecular Properties

Compound Namemethyl (E)-7-(2-aminophenyl)hept-6-enoate
PubChem CID22010656
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namemethyl (E)-7-(2-aminophenyl)hept-6-enoate
SMILESCOC(=O)CCCC/C=C/c1ccccc1N
InChIInChI=1S/C14H19NO2/c1-17-14(16)11-5-3-2-4-8-12-9-6-7-10-13(12)15/h4,6-10H,2-3,5,11,15H2,1H3/b8-4+
InChIKeyJZBHAQXTLMFGSR-XBXARRHUSA-N
XLogP3.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-12-(4-methylphenyl)dodec-11-enoate
CID 169218729
methyl (E)-9-(furan-2-yl)non-8-enoate
CID 11322314
dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl 7-[2-[(4-nitrobenzoyl)amino]phenyl]hept-6-enoate
CID 70069502
methyl 5-(2-aminophenyl)-5-oxopentanoate
CID 14382097
methyl 8,8-diphenyloct-7-enoate
CID 13104337
ethyl (E)-7-phenylhept-6-enoate
CID 134964924
methyl (Z)-octadec-9-enoate;phenol
CID 67859518
methyl dodeca-6,9-dienoate
CID 123311078
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
methyl (Z)-octadec-15-enoate
CID 12963319
ethyl (E)-8-phenyloct-7-enoate
CID 139263664

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-(2-aminophenyl)hept-6-enoate?
The IUPAC name of methyl (E)-7-(2-aminophenyl)hept-6-enoate (CID 22010656) is methyl (E)-7-(2-aminophenyl)hept-6-enoate.
What is the SMILES notation for methyl (E)-7-(2-aminophenyl)hept-6-enoate?
The canonical SMILES for methyl (E)-7-(2-aminophenyl)hept-6-enoate is COC(=O)CCCC/C=C/c1ccccc1N.
What is the InChIKey of methyl (E)-7-(2-aminophenyl)hept-6-enoate?
The InChIKey is JZBHAQXTLMFGSR-XBXARRHUSA-N. The full InChI is InChI=1S/C14H19NO2/c1-17-14(16)11-5-3-2-4-8-12-9-6-7-10-13(12)15/h4,6-10H,2-3,5,11,15H2,1H3/b8-4+.
What are the key properties of methyl (E)-7-(2-aminophenyl)hept-6-enoate?
methyl (E)-7-(2-aminophenyl)hept-6-enoate has a molecular weight of 233.31 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-(2-aminophenyl)hept-6-enoate is sourced from PubChem (CID 22010656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).