(3E,5Z)-2-methanimidoylhepta-1,3,5-trien-3-ol

C8H11NO — CID 138508447

IUPAC(3E,5Z)-2-methanimidoylhepta-1,3,5-trien-3-ol
SMILES[H]/N=C/C(=C)/C(O)=C\C=C/C
InChIInChI=1S/C8H11NO/c1-3-4-5-8(10)7(2)6-9/h3-6,9-10H,2H2,1H3/b4-3-,8-5+,9-6+
InChIKeyNZRIPQALUYSWCT-WYELLYRHSA-N
MW137.18 g/mol
LogP2.21
Rot. Bonds3

About (3E,5Z)-2-methanimidoylhepta-1,3,5-trien-3-ol

(3E,5Z)-2-methanimidoylhepta-1,3,5-trien-3-ol (PubChem CID 138508447) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (3E,5Z)-2-methanimidoylhepta-1,3,5-trien-3-ol.

Molecular Properties

Compound Name(3E,5Z)-2-methanimidoylhepta-1,3,5-trien-3-ol
PubChem CID138508447
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(3E,5Z)-2-methanimidoylhepta-1,3,5-trien-3-ol
SMILES[H]/N=C/C(=C)/C(O)=C\C=C/C
InChIInChI=1S/C8H11NO/c1-3-4-5-8(10)7(2)6-9/h3-6,9-10H,2H2,1H3/b4-3-,8-5+,9-6+
InChIKeyNZRIPQALUYSWCT-WYELLYRHSA-N
XLogP2.21
TPSA44.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 52.21
H-Bond Donors ≤ 52
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,5Z)-2-methanimidoylhepta-1,3,5-trien-3-ol?
The IUPAC name of (3E,5Z)-2-methanimidoylhepta-1,3,5-trien-3-ol (CID 138508447) is (3E,5Z)-2-methanimidoylhepta-1,3,5-trien-3-ol.
What is the SMILES notation for (3E,5Z)-2-methanimidoylhepta-1,3,5-trien-3-ol?
The canonical SMILES for (3E,5Z)-2-methanimidoylhepta-1,3,5-trien-3-ol is [H]/N=C/C(=C)/C(O)=C\C=C/C.
What is the InChIKey of (3E,5Z)-2-methanimidoylhepta-1,3,5-trien-3-ol?
The InChIKey is NZRIPQALUYSWCT-WYELLYRHSA-N. The full InChI is InChI=1S/C8H11NO/c1-3-4-5-8(10)7(2)6-9/h3-6,9-10H,2H2,1H3/b4-3-,8-5+,9-6+.
What are the key properties of (3E,5Z)-2-methanimidoylhepta-1,3,5-trien-3-ol?
(3E,5Z)-2-methanimidoylhepta-1,3,5-trien-3-ol has a molecular weight of 137.18 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-2-methanimidoylhepta-1,3,5-trien-3-ol is sourced from PubChem (CID 138508447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).