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

C9H13NO — CID 145152774

IUPACN-[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]methanimine
SMILESC=C/C=C(N=C)\C(=C/C)OC
InChIInChI=1S/C9H13NO/c1-5-7-8(10-3)9(6-2)11-4/h5-7H,1,3H2,2,4H3/b8-7+,9-6+
InChIKeyLITGHJYMICQSMX-KHHFIZIMSA-N
MW151.21 g/mol
LogP2.31
Rot. Bonds4

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

N-[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]methanimine (PubChem CID 145152774) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is N-[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]methanimine.

Molecular Properties

Compound NameN-[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]methanimine
PubChem CID145152774
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC NameN-[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]methanimine
SMILESC=C/C=C(N=C)\C(=C/C)OC
InChIInChI=1S/C9H13NO/c1-5-7-8(10-3)9(6-2)11-4/h5-7H,1,3H2,2,4H3/b8-7+,9-6+
InChIKeyLITGHJYMICQSMX-KHHFIZIMSA-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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Related Compounds

ethane;N-[(3E,5Z)-5-ethenylhepta-1,3,5-trien-4-yl]methanimine;2-methylpropane
CID 178046177
(3E,5Z)-5-methoxy-4-propan-2-ylhepta-1,3,5-triene
CID 126634449
ethane;(2Z)-2-(methylideneamino)penta-2,4-dienamide
CID 144623229
(2E,4E)-4-methoxy-N,N-dimethylhepta-2,4,6-trien-3-amine
CID 144795930
(3Z,5E)-5-methoxy-4-(2-methylbutan-2-yl)hepta-1,3,5-triene
CID 178057179
(2E,4E)-3,4-dimethoxyhepta-2,4,6-trien-1-ol
CID 145301395
(3E)-4-methoxy-5-methylidenehepta-1,3-diene
CID 169163685
(3E,5E)-4-ethoxy-5-methoxyocta-1,3,5,7-tetraene
CID 143496592
N-[(Z)-1-methoxyprop-1-enyl]methanimine
CID 144898882
(1E)-N-[(Z)-ethylideneamino]-1-(methylideneamino)buta-1,3-dien-1-amine
CID 90210922
(3Z)-3-methoxyhexa-3,5-dien-2-one;propane
CID 144684932
(E,2E)-3-methoxy-2-[(methylideneamino)methylidene]pent-3-enal
CID 176567543

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]methanimine?
The IUPAC name of N-[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]methanimine (CID 145152774) is N-[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]methanimine.
What is the SMILES notation for N-[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]methanimine?
The canonical SMILES for N-[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]methanimine is C=C/C=C(N=C)\C(=C/C)OC.
What is the InChIKey of N-[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]methanimine?
The InChIKey is LITGHJYMICQSMX-KHHFIZIMSA-N. The full InChI is InChI=1S/C9H13NO/c1-5-7-8(10-3)9(6-2)11-4/h5-7H,1,3H2,2,4H3/b8-7+,9-6+.
What are the key properties of N-[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]methanimine?
N-[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-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-[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]methanimine is sourced from PubChem (CID 145152774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).