methyl (3Z,5E)-5-aminohepta-3,5-dienoate

C8H13NO2 — CID 167290715

IUPACmethyl (3Z,5E)-5-aminohepta-3,5-dienoate
SMILESC/C=C(N)\C=C/CC(=O)OC
InChIInChI=1S/C8H13NO2/c1-3-7(9)5-4-6-8(10)11-2/h3-5H,6,9H2,1-2H3/b5-4-,7-3+
InChIKeyISNWIECUEGRAOZ-SBYNAHCQSA-N
MW155.20 g/mol
LogP0.97
Rot. Bonds3

About methyl (3Z,5E)-5-aminohepta-3,5-dienoate

methyl (3Z,5E)-5-aminohepta-3,5-dienoate (PubChem CID 167290715) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is methyl (3Z,5E)-5-aminohepta-3,5-dienoate.

Molecular Properties

Compound Namemethyl (3Z,5E)-5-aminohepta-3,5-dienoate
PubChem CID167290715
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namemethyl (3Z,5E)-5-aminohepta-3,5-dienoate
SMILESC/C=C(N)\C=C/CC(=O)OC
InChIInChI=1S/C8H13NO2/c1-3-7(9)5-4-6-8(10)11-2/h3-5H,6,9H2,1-2H3/b5-4-,7-3+
InChIKeyISNWIECUEGRAOZ-SBYNAHCQSA-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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 142150538
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methyl (3Z,6Z,9Z)-dodeca-3,6,9-trienoate
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methyl 4-cyanobut-3-enoate
CID 70503056
methyl 6-bromohex-3-enoate
CID 54416291
methyl (3Z,6Z,9Z)-11-hydroxyundeca-3,6,9-trienoate
CID 118240850
methyl (3E,7E)-undeca-3,7-dienoate
CID 102118339
CID 88705045
CID 88705045
(3-methoxy-3-oxopropylidene)tin
CID 88790044

Frequently Asked Questions

What is the IUPAC name of methyl (3Z,5E)-5-aminohepta-3,5-dienoate?
The IUPAC name of methyl (3Z,5E)-5-aminohepta-3,5-dienoate (CID 167290715) is methyl (3Z,5E)-5-aminohepta-3,5-dienoate.
What is the SMILES notation for methyl (3Z,5E)-5-aminohepta-3,5-dienoate?
The canonical SMILES for methyl (3Z,5E)-5-aminohepta-3,5-dienoate is C/C=C(N)\C=C/CC(=O)OC.
What is the InChIKey of methyl (3Z,5E)-5-aminohepta-3,5-dienoate?
The InChIKey is ISNWIECUEGRAOZ-SBYNAHCQSA-N. The full InChI is InChI=1S/C8H13NO2/c1-3-7(9)5-4-6-8(10)11-2/h3-5H,6,9H2,1-2H3/b5-4-,7-3+.
What are the key properties of methyl (3Z,5E)-5-aminohepta-3,5-dienoate?
methyl (3Z,5E)-5-aminohepta-3,5-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 methyl (3Z,5E)-5-aminohepta-3,5-dienoate is sourced from PubChem (CID 167290715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).