N-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine

C9H13NO — CID 142048676

IUPACN-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine
SMILESC=C/C(N=C)=C(\C=C/C)OC
InChIInChI=1S/C9H13NO/c1-5-7-9(11-4)8(6-2)10-3/h5-7H,2-3H2,1,4H3/b7-5-,9-8-
InChIKeyGCIYMFVBLYNVTB-PJHABFGRSA-N
MW151.21 g/mol
LogP2.31
Rot. Bonds4

About N-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine

N-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine (PubChem CID 142048676) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is N-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine.

Molecular Properties

Compound NameN-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine
PubChem CID142048676
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC NameN-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine
SMILESC=C/C(N=C)=C(\C=C/C)OC
InChIInChI=1S/C9H13NO/c1-5-7-9(11-4)8(6-2)10-3/h5-7H,2-3H2,1,4H3/b7-5-,9-8-
InChIKeyGCIYMFVBLYNVTB-PJHABFGRSA-N
XLogP2.31
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.31
H-Bond Donors ≤ 50
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 N-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine?
The IUPAC name of N-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine (CID 142048676) is N-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine.
What is the SMILES notation for N-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine?
The canonical SMILES for N-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine is C=C/C(N=C)=C(\C=C/C)OC.
What is the InChIKey of N-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine?
The InChIKey is GCIYMFVBLYNVTB-PJHABFGRSA-N. The full InChI is InChI=1S/C9H13NO/c1-5-7-9(11-4)8(6-2)10-3/h5-7H,2-3H2,1,4H3/b7-5-,9-8-.
What are the key properties of N-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine?
N-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine has a molecular weight of 151.21 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z,5Z)-4-methoxyhepta-1,3,5-trien-3-yl]methanimine is sourced from PubChem (CID 142048676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).