(2E,4E,6E)-7-aminohepta-2,4,6-trienoic acid

C7H9NO2 — CID 101066529

IUPAC(2E,4E,6E)-7-aminohepta-2,4,6-trienoic acid
SMILESN/C=C/C=C/C=C/C(=O)O
InChIInChI=1S/C7H9NO2/c8-6-4-2-1-3-5-7(9)10/h1-6H,8H2,(H,9,10)/b2-1+,5-3+,6-4+
InChIKeyVGROHUJJDQUAGQ-CRQXNEITSA-N
MW139.15 g/mol
LogP0.66
Rot. Bonds3

About (2E,4E,6E)-7-aminohepta-2,4,6-trienoic acid

(2E,4E,6E)-7-aminohepta-2,4,6-trienoic acid (PubChem CID 101066529) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is (2E,4E,6E)-7-aminohepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-7-aminohepta-2,4,6-trienoic acid
PubChem CID101066529
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name(2E,4E,6E)-7-aminohepta-2,4,6-trienoic acid
SMILESN/C=C/C=C/C=C/C(=O)O
InChIInChI=1S/C7H9NO2/c8-6-4-2-1-3-5-7(9)10/h1-6H,8H2,(H,9,10)/b2-1+,5-3+,6-4+
InChIKeyVGROHUJJDQUAGQ-CRQXNEITSA-N
XLogP0.66
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(2E,4E)-(1,6-13C2)hexa-2,4-dienedioic acid
CID 101364163
hexa-2,4-dienedioic acid
CID 310
(E)-3-aminoprop-2-enoic acid
CID 10148985
(2Z,4E)-6-oxohexa-2,4-dienoic acid
CID 89003386
(2E,4E,6E,8E,10E,12E)-14-oxotetradeca-2,4,6,8,10,12-hexaenoic acid
CID 10036819
[(1E,3E,5E)-6-carboxyhexa-1,3,5-trienyl]azanium
CID 102098787
(2E,4E)-hexa-2,4-dienoic acid;urea
CID 175321331
ethanol;(2E,4E)-hexa-2,4-dienedioic acid
CID 174832152
6-oxohepta-2,4-dienedioic acid
CID 54423435
(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
(2Z,4Z)-6-hydroxyhepta-2,4,6-trienoic acid
CID 88992940
bis((E)-but-2-enedioic acid);hydrazine
CID 174490734

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-7-aminohepta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-7-aminohepta-2,4,6-trienoic acid (CID 101066529) is (2E,4E,6E)-7-aminohepta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-7-aminohepta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-7-aminohepta-2,4,6-trienoic acid is N/C=C/C=C/C=C/C(=O)O.
What is the InChIKey of (2E,4E,6E)-7-aminohepta-2,4,6-trienoic acid?
The InChIKey is VGROHUJJDQUAGQ-CRQXNEITSA-N. The full InChI is InChI=1S/C7H9NO2/c8-6-4-2-1-3-5-7(9)10/h1-6H,8H2,(H,9,10)/b2-1+,5-3+,6-4+.
What are the key properties of (2E,4E,6E)-7-aminohepta-2,4,6-trienoic acid?
(2E,4E,6E)-7-aminohepta-2,4,6-trienoic acid has a molecular weight of 139.15 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-aminohepta-2,4,6-trienoic acid is sourced from PubChem (CID 101066529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).