benzyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate

C15H17NO2 — CID 178142663

IUPACbenzyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate
SMILESC=C/C=C(C(=O)OCc1ccccc1)\C(N)=C/C
InChIInChI=1S/C15H17NO2/c1-3-8-13(14(16)4-2)15(17)18-11-12-9-6-5-7-10-12/h3-10H,1,11,16H2,2H3/b13-8+,14-4+
InChIKeyFFHKUWROJOBHMA-WVPIJKBQSA-N
MW243.31 g/mol
LogP2.70
Rot. Bonds5

About benzyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate

benzyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate (PubChem CID 178142663) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is benzyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate.

Molecular Properties

Compound Namebenzyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate
PubChem CID178142663
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Namebenzyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate
SMILESC=C/C=C(C(=O)OCc1ccccc1)\C(N)=C/C
InChIInChI=1S/C15H17NO2/c1-3-8-13(14(16)4-2)15(17)18-11-12-9-6-5-7-10-12/h3-10H,1,11,16H2,2H3/b13-8+,14-4+
InChIKeyFFHKUWROJOBHMA-WVPIJKBQSA-N
XLogP2.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

benzyl (2E)-2-ethenylpenta-2,4-dienoate
CID 145309058
dibenzyl 2-(ethoxymethylidene)propanedioate
CID 70388369
benzyl 2-methylprop-2-enoate;prop-2-enamide
CID 174871125
4-oxo-3-phenylmethoxycarbonylpent-2-enoic acid
CID 72683342
dibenzyl (Z)-2-aminobut-2-enedioate
CID 138567184
3-O-benzyl 1-O-methyl (2Z)-2-benzylidenepropanedioate
CID 14168531
dibenzyl 2-(3-methylbutylidene)propanedioate
CID 68653947
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl 3-ethoxy-2-methylprop-2-enoate
CID 70625989
(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid
CID 6916903
benzyl hydrogen carbonate;prop-2-enoic acid
CID 68849942
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019

Frequently Asked Questions

What is the IUPAC name of benzyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate?
The IUPAC name of benzyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate (CID 178142663) is benzyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate.
What is the SMILES notation for benzyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate?
The canonical SMILES for benzyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate is C=C/C=C(C(=O)OCc1ccccc1)\C(N)=C/C.
What is the InChIKey of benzyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate?
The InChIKey is FFHKUWROJOBHMA-WVPIJKBQSA-N. The full InChI is InChI=1S/C15H17NO2/c1-3-8-13(14(16)4-2)15(17)18-11-12-9-6-5-7-10-12/h3-10H,1,11,16H2,2H3/b13-8+,14-4+.
What are the key properties of benzyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate?
benzyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate has a molecular weight of 243.31 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate is sourced from PubChem (CID 178142663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).