(2E,4Z)-6-methanimidoyl-2-methoxyhepta-2,4,6-trien-1-ol

C9H13NO2 — CID 118600849

IUPAC(2E,4Z)-6-methanimidoyl-2-methoxyhepta-2,4,6-trien-1-ol
SMILES[H]/N=C/C(=C)/C=C\C=C(/CO)OC
InChIInChI=1S/C9H13NO2/c1-8(6-10)4-3-5-9(7-11)12-2/h3-6,10-11H,1,7H2,2H3/b4-3-,9-5+,10-6+
InChIKeyBSASMVRHMWRLRV-YFZPFDGNSA-N
MW167.21 g/mol
LogP1.27
Rot. Bonds5

About (2E,4Z)-6-methanimidoyl-2-methoxyhepta-2,4,6-trien-1-ol

(2E,4Z)-6-methanimidoyl-2-methoxyhepta-2,4,6-trien-1-ol (PubChem CID 118600849) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (2E,4Z)-6-methanimidoyl-2-methoxyhepta-2,4,6-trien-1-ol.

Molecular Properties

Compound Name(2E,4Z)-6-methanimidoyl-2-methoxyhepta-2,4,6-trien-1-ol
PubChem CID118600849
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(2E,4Z)-6-methanimidoyl-2-methoxyhepta-2,4,6-trien-1-ol
SMILES[H]/N=C/C(=C)/C=C\C=C(/CO)OC
InChIInChI=1S/C9H13NO2/c1-8(6-10)4-3-5-9(7-11)12-2/h3-6,10-11H,1,7H2,2H3/b4-3-,9-5+,10-6+
InChIKeyBSASMVRHMWRLRV-YFZPFDGNSA-N
XLogP1.27
TPSA53.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2E,4Z)-6-methanimidoyl-2-methoxyhepta-2,4,6-trien-1-ol?
The IUPAC name of (2E,4Z)-6-methanimidoyl-2-methoxyhepta-2,4,6-trien-1-ol (CID 118600849) is (2E,4Z)-6-methanimidoyl-2-methoxyhepta-2,4,6-trien-1-ol.
What is the SMILES notation for (2E,4Z)-6-methanimidoyl-2-methoxyhepta-2,4,6-trien-1-ol?
The canonical SMILES for (2E,4Z)-6-methanimidoyl-2-methoxyhepta-2,4,6-trien-1-ol is [H]/N=C/C(=C)/C=C\C=C(/CO)OC.
What is the InChIKey of (2E,4Z)-6-methanimidoyl-2-methoxyhepta-2,4,6-trien-1-ol?
The InChIKey is BSASMVRHMWRLRV-YFZPFDGNSA-N. The full InChI is InChI=1S/C9H13NO2/c1-8(6-10)4-3-5-9(7-11)12-2/h3-6,10-11H,1,7H2,2H3/b4-3-,9-5+,10-6+.
What are the key properties of (2E,4Z)-6-methanimidoyl-2-methoxyhepta-2,4,6-trien-1-ol?
(2E,4Z)-6-methanimidoyl-2-methoxyhepta-2,4,6-trien-1-ol has a molecular weight of 167.21 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-6-methanimidoyl-2-methoxyhepta-2,4,6-trien-1-ol is sourced from PubChem (CID 118600849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).