methyl 3-[4-[(E)-6-aminohex-1-enyl]phenyl]propanoate

C16H23NO2 — CID 70523288

IUPACmethyl 3-[4-[(E)-6-aminohex-1-enyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(/C=C/CCCCN)cc1
InChIInChI=1S/C16H23NO2/c1-19-16(18)12-11-15-9-7-14(8-10-15)6-4-2-3-5-13-17/h4,6-10H,2-3,5,11-13,17H2,1H3/b6-4+
InChIKeyWMTXDDSSYHCRCQ-GQCTYLIASA-N
MW261.37 g/mol
LogP2.93
Rot. Bonds8

About methyl 3-[4-[(E)-6-aminohex-1-enyl]phenyl]propanoate

methyl 3-[4-[(E)-6-aminohex-1-enyl]phenyl]propanoate (PubChem CID 70523288) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is methyl 3-[4-[(E)-6-aminohex-1-enyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(E)-6-aminohex-1-enyl]phenyl]propanoate
PubChem CID70523288
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Namemethyl 3-[4-[(E)-6-aminohex-1-enyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(/C=C/CCCCN)cc1
InChIInChI=1S/C16H23NO2/c1-19-16(18)12-11-15-9-7-14(8-10-15)6-4-2-3-5-13-17/h4,6-10H,2-3,5,11-13,17H2,1H3/b6-4+
InChIKeyWMTXDDSSYHCRCQ-GQCTYLIASA-N
XLogP2.93
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.93
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 3-[4-(6-aminohex-1-enyl)phenyl]propanoate
CID 54439046
5-[4-(6-aminohex-1-enyl)phenyl]pentanoic acid
CID 54326836
methyl (E)-12-(4-methylphenyl)dodec-11-enoate
CID 169218729
2-[4-(6-aminohex-1-enyl)phenyl]acetic acid
CID 54019065
methyl 3-(4-formylphenyl)propanoate
CID 11063253
methyl 8-(4-aminophenyl)octanoate;methyl (E)-8-(4-nitrophenyl)oct-7-enoate
CID 159173410
ethyl 3-[4-(5-phenoxypent-1-enyl)phenyl]propanoate
CID 69074158
3-[4-[(E)-non-1-enyl]phenyl]propanoic acid
CID 67913718
methyl 3-[2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoate
CID 67797294
ethyl 4-[4-(2-aminoethyl)phenyl]but-3-enoate
CID 170796162
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785
methyl 3-pyridin-4-ylpropanoate
CID 3704115

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(E)-6-aminohex-1-enyl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[(E)-6-aminohex-1-enyl]phenyl]propanoate (CID 70523288) is methyl 3-[4-[(E)-6-aminohex-1-enyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[(E)-6-aminohex-1-enyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[(E)-6-aminohex-1-enyl]phenyl]propanoate is COC(=O)CCc1ccc(/C=C/CCCCN)cc1.
What is the InChIKey of methyl 3-[4-[(E)-6-aminohex-1-enyl]phenyl]propanoate?
The InChIKey is WMTXDDSSYHCRCQ-GQCTYLIASA-N. The full InChI is InChI=1S/C16H23NO2/c1-19-16(18)12-11-15-9-7-14(8-10-15)6-4-2-3-5-13-17/h4,6-10H,2-3,5,11-13,17H2,1H3/b6-4+.
What are the key properties of methyl 3-[4-[(E)-6-aminohex-1-enyl]phenyl]propanoate?
methyl 3-[4-[(E)-6-aminohex-1-enyl]phenyl]propanoate has a molecular weight of 261.37 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(E)-6-aminohex-1-enyl]phenyl]propanoate is sourced from PubChem (CID 70523288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).