(2E,4E)-5-aminohepta-2,4,6-trien-3-ol

C7H11NO — CID 88891478

IUPAC(2E,4E)-5-aminohepta-2,4,6-trien-3-ol
SMILESC=C/C(N)=C\C(O)=C/C
InChIInChI=1S/C7H11NO/c1-3-6(8)5-7(9)4-2/h3-5,9H,1,8H2,2H3/b6-5+,7-4+
InChIKeyBOCKENKWAPRDQD-HVUXDCMCSA-N
MW125.17 g/mol
LogP1.48
Rot. Bonds2

About (2E,4E)-5-aminohepta-2,4,6-trien-3-ol

(2E,4E)-5-aminohepta-2,4,6-trien-3-ol (PubChem CID 88891478) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (2E,4E)-5-aminohepta-2,4,6-trien-3-ol.

Molecular Properties

Compound Name(2E,4E)-5-aminohepta-2,4,6-trien-3-ol
PubChem CID88891478
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(2E,4E)-5-aminohepta-2,4,6-trien-3-ol
SMILESC=C/C(N)=C\C(O)=C/C
InChIInChI=1S/C7H11NO/c1-3-6(8)5-7(9)4-2/h3-5,9H,1,8H2,2H3/b6-5+,7-4+
InChIKeyBOCKENKWAPRDQD-HVUXDCMCSA-N
XLogP1.48
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-aminohepta-2,4,6-trien-3-ol?
The IUPAC name of (2E,4E)-5-aminohepta-2,4,6-trien-3-ol (CID 88891478) is (2E,4E)-5-aminohepta-2,4,6-trien-3-ol.
What is the SMILES notation for (2E,4E)-5-aminohepta-2,4,6-trien-3-ol?
The canonical SMILES for (2E,4E)-5-aminohepta-2,4,6-trien-3-ol is C=C/C(N)=C\C(O)=C/C.
What is the InChIKey of (2E,4E)-5-aminohepta-2,4,6-trien-3-ol?
The InChIKey is BOCKENKWAPRDQD-HVUXDCMCSA-N. The full InChI is InChI=1S/C7H11NO/c1-3-6(8)5-7(9)4-2/h3-5,9H,1,8H2,2H3/b6-5+,7-4+.
What are the key properties of (2E,4E)-5-aminohepta-2,4,6-trien-3-ol?
(2E,4E)-5-aminohepta-2,4,6-trien-3-ol has a molecular weight of 125.17 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-aminohepta-2,4,6-trien-3-ol is sourced from PubChem (CID 88891478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).