1-aminoethyl (2E,4E)-hexa-2,4-dienoate

C8H13NO2 — CID 174536544

IUPAC1-aminoethyl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OC(C)N
InChIInChI=1S/C8H13NO2/c1-3-4-5-6-8(10)11-7(2)9/h3-7H,9H2,1-2H3/b4-3+,6-5+
InChIKeyKFHZWWXVBJVFHJ-VNKDHWASSA-N
MW155.20 g/mol
LogP0.97
Rot. Bonds3

About 1-aminoethyl (2E,4E)-hexa-2,4-dienoate

1-aminoethyl (2E,4E)-hexa-2,4-dienoate (PubChem CID 174536544) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 1-aminoethyl (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name1-aminoethyl (2E,4E)-hexa-2,4-dienoate
PubChem CID174536544
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name1-aminoethyl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OC(C)N
InChIInChI=1S/C8H13NO2/c1-3-4-5-6-8(10)11-7(2)9/h3-7H,9H2,1-2H3/b4-3+,6-5+
InChIKeyKFHZWWXVBJVFHJ-VNKDHWASSA-N
XLogP0.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-hexa-2,4-dienoyloxyethyl hexa-2,4-dienoate
CID 54422088
[(2R)-1-[[(2E,4E)-hexa-2,4-dienoyl]amino]-1-hydroxypropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 101186888
1,1,1-trihydroxybutan-2-yl (2E,4E)-hexa-2,4-dienoate
CID 156705703
1-chlorobutyl hexa-2,4-dienoate
CID 154100983
chloromethyl (2E,4E)-hexa-2,4-dienoate
CID 88646612
benzhydryl (2E,4E)-hexa-2,4-dienoate
CID 174540593
potassium;sodium;[(2E,4E)-hexa-2,4-dienoyl] (2E,4E)-hexa-2,4-dieneperoxoate;hydride
CID 173044969
potassium;hydride;methyl (2E,4E)-hexa-2,4-dienoate
CID 173249378
potassium;(2E,4E)-hexa-2,4-dieneperoxoic acid;hydride
CID 174428854
2-hexa-2,4-dienoyloxyacetic acid
CID 90794032
hexa-2,4-dienyl hexa-2,4-dienoate
CID 90852778
2-(2-hydroxypropoxy)propyl hexa-2,4-dienoate
CID 123307387

Frequently Asked Questions

What is the IUPAC name of 1-aminoethyl (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of 1-aminoethyl (2E,4E)-hexa-2,4-dienoate (CID 174536544) is 1-aminoethyl (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for 1-aminoethyl (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for 1-aminoethyl (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OC(C)N.
What is the InChIKey of 1-aminoethyl (2E,4E)-hexa-2,4-dienoate?
The InChIKey is KFHZWWXVBJVFHJ-VNKDHWASSA-N. The full InChI is InChI=1S/C8H13NO2/c1-3-4-5-6-8(10)11-7(2)9/h3-7H,9H2,1-2H3/b4-3+,6-5+.
What are the key properties of 1-aminoethyl (2E,4E)-hexa-2,4-dienoate?
1-aminoethyl (2E,4E)-hexa-2,4-dienoate has a molecular weight of 155.20 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethyl (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 174536544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).