(2E,4E)-3-aminohepta-2,4,6-triene-1,5-diol

C7H11NO2 — CID 88926323

IUPAC(2E,4E)-3-aminohepta-2,4,6-triene-1,5-diol
SMILESC=C/C(O)=C\C(N)=C/CO
InChIInChI=1S/C7H11NO2/c1-2-7(10)5-6(8)3-4-9/h2-3,5,9-10H,1,4,8H2/b6-3+,7-5+
InChIKeySQNKDCHMXORICF-SNCPXTGUSA-N
MW141.17 g/mol
LogP0.45
Rot. Bonds3

About (2E,4E)-3-aminohepta-2,4,6-triene-1,5-diol

(2E,4E)-3-aminohepta-2,4,6-triene-1,5-diol (PubChem CID 88926323) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is (2E,4E)-3-aminohepta-2,4,6-triene-1,5-diol.

Molecular Properties

Compound Name(2E,4E)-3-aminohepta-2,4,6-triene-1,5-diol
PubChem CID88926323
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name(2E,4E)-3-aminohepta-2,4,6-triene-1,5-diol
SMILESC=C/C(O)=C\C(N)=C/CO
InChIInChI=1S/C7H11NO2/c1-2-7(10)5-6(8)3-4-9/h2-3,5,9-10H,1,4,8H2/b6-3+,7-5+
InChIKeySQNKDCHMXORICF-SNCPXTGUSA-N
XLogP0.45
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-3-aminohepta-2,4,6-triene-1,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3E,5Z)-6-amino-5-bromo-6-chlorohexa-1,3,5-trien-3-ol
CID 89180508
1,3-dihydroxypenta-2,4-dienylidenetungsten
CID 157079397
3-methylpenta-2,4-dien-1-ol
CID 534959
(Z)-2-aminobut-2-ene-1,4-diol
CID 58594730
(2E,4E)-3-ethylhepta-2,4,6-triene-2,5-diol
CID 142132997
(3Z)-hepta-1,3-dien-3-ol
CID 102117961
(2Z)-3-phenylpenta-2,4-dien-1-ol
CID 121216692
(1E)-1-(methylideneamino)buta-1,3-dien-2-ol
CID 143277804
2,4-dihydroxybut-2-enal
CID 59881068
(3E,5E)-octa-1,3,5,7-tetraene-3,6-diamine
CID 129109676
but-1-ene;ethane;(3E)-hexa-1,3-dien-3-ol
CID 143333385
(3E)-6-methylhepta-1,3-dien-3-ol
CID 89230926

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3-aminohepta-2,4,6-triene-1,5-diol?
The IUPAC name of (2E,4E)-3-aminohepta-2,4,6-triene-1,5-diol (CID 88926323) is (2E,4E)-3-aminohepta-2,4,6-triene-1,5-diol.
What is the SMILES notation for (2E,4E)-3-aminohepta-2,4,6-triene-1,5-diol?
The canonical SMILES for (2E,4E)-3-aminohepta-2,4,6-triene-1,5-diol is C=C/C(O)=C\C(N)=C/CO.
What is the InChIKey of (2E,4E)-3-aminohepta-2,4,6-triene-1,5-diol?
The InChIKey is SQNKDCHMXORICF-SNCPXTGUSA-N. The full InChI is InChI=1S/C7H11NO2/c1-2-7(10)5-6(8)3-4-9/h2-3,5,9-10H,1,4,8H2/b6-3+,7-5+.
What are the key properties of (2E,4E)-3-aminohepta-2,4,6-triene-1,5-diol?
(2E,4E)-3-aminohepta-2,4,6-triene-1,5-diol has a molecular weight of 141.17 g/mol, XLogP of 0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-aminohepta-2,4,6-triene-1,5-diol is sourced from PubChem (CID 88926323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).