(3E)-5-ethenyliminohepta-1,3-dien-4-ol

C9H13NO — CID 135188903

IUPAC(3E)-5-ethenyliminohepta-1,3-dien-4-ol
SMILESC=C/C=C(O)\C(CC)=N\C=C
InChIInChI=1S/C9H13NO/c1-4-7-9(11)8(5-2)10-6-3/h4,6-7,11H,1,3,5H2,2H3/b9-7+,10-8+
InChIKeyPVNZCRTXEMFLHV-FIFLTTCUSA-N
MW151.21 g/mol
LogP2.61
Rot. Bonds4

About (3E)-5-ethenyliminohepta-1,3-dien-4-ol

(3E)-5-ethenyliminohepta-1,3-dien-4-ol (PubChem CID 135188903) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (3E)-5-ethenyliminohepta-1,3-dien-4-ol.

Molecular Properties

Compound Name(3E)-5-ethenyliminohepta-1,3-dien-4-ol
PubChem CID135188903
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(3E)-5-ethenyliminohepta-1,3-dien-4-ol
SMILESC=C/C=C(O)\C(CC)=N\C=C
InChIInChI=1S/C9H13NO/c1-4-7-9(11)8(5-2)10-6-3/h4,6-7,11H,1,3,5H2,2H3/b9-7+,10-8+
InChIKeyPVNZCRTXEMFLHV-FIFLTTCUSA-N
XLogP2.61
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-ethenyliminohepta-1,3-dien-4-ol?
The IUPAC name of (3E)-5-ethenyliminohepta-1,3-dien-4-ol (CID 135188903) is (3E)-5-ethenyliminohepta-1,3-dien-4-ol.
What is the SMILES notation for (3E)-5-ethenyliminohepta-1,3-dien-4-ol?
The canonical SMILES for (3E)-5-ethenyliminohepta-1,3-dien-4-ol is C=C/C=C(O)\C(CC)=N\C=C.
What is the InChIKey of (3E)-5-ethenyliminohepta-1,3-dien-4-ol?
The InChIKey is PVNZCRTXEMFLHV-FIFLTTCUSA-N. The full InChI is InChI=1S/C9H13NO/c1-4-7-9(11)8(5-2)10-6-3/h4,6-7,11H,1,3,5H2,2H3/b9-7+,10-8+.
What are the key properties of (3E)-5-ethenyliminohepta-1,3-dien-4-ol?
(3E)-5-ethenyliminohepta-1,3-dien-4-ol has a molecular weight of 151.21 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-ethenyliminohepta-1,3-dien-4-ol is sourced from PubChem (CID 135188903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).