N-[(3E)-4-methoxy-2,2-dimethylhexa-3,5-dien-3-yl]methanimine

C10H17NO — CID 162378397

IUPACN-[(3E)-4-methoxy-2,2-dimethylhexa-3,5-dien-3-yl]methanimine
SMILESC=C/C(OC)=C(\N=C)C(C)(C)C
InChIInChI=1S/C10H17NO/c1-7-8(12-6)9(11-5)10(2,3)4/h7H,1,5H2,2-4,6H3/b9-8+
InChIKeyUBCOYRPSJYYJBN-CMDGGOBGSA-N
MW167.25 g/mol
LogP2.78
Rot. Bonds3

About N-[(3E)-4-methoxy-2,2-dimethylhexa-3,5-dien-3-yl]methanimine

N-[(3E)-4-methoxy-2,2-dimethylhexa-3,5-dien-3-yl]methanimine (PubChem CID 162378397) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is N-[(3E)-4-methoxy-2,2-dimethylhexa-3,5-dien-3-yl]methanimine.

Molecular Properties

Compound NameN-[(3E)-4-methoxy-2,2-dimethylhexa-3,5-dien-3-yl]methanimine
PubChem CID162378397
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC NameN-[(3E)-4-methoxy-2,2-dimethylhexa-3,5-dien-3-yl]methanimine
SMILESC=C/C(OC)=C(\N=C)C(C)(C)C
InChIInChI=1S/C10H17NO/c1-7-8(12-6)9(11-5)10(2,3)4/h7H,1,5H2,2-4,6H3/b9-8+
InChIKeyUBCOYRPSJYYJBN-CMDGGOBGSA-N
XLogP2.78
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.78
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-[(3E)-4-methoxy-2,2-dimethylhexa-3,5-dien-3-yl]methanimine?
The IUPAC name of N-[(3E)-4-methoxy-2,2-dimethylhexa-3,5-dien-3-yl]methanimine (CID 162378397) is N-[(3E)-4-methoxy-2,2-dimethylhexa-3,5-dien-3-yl]methanimine.
What is the SMILES notation for N-[(3E)-4-methoxy-2,2-dimethylhexa-3,5-dien-3-yl]methanimine?
The canonical SMILES for N-[(3E)-4-methoxy-2,2-dimethylhexa-3,5-dien-3-yl]methanimine is C=C/C(OC)=C(\N=C)C(C)(C)C.
What is the InChIKey of N-[(3E)-4-methoxy-2,2-dimethylhexa-3,5-dien-3-yl]methanimine?
The InChIKey is UBCOYRPSJYYJBN-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H17NO/c1-7-8(12-6)9(11-5)10(2,3)4/h7H,1,5H2,2-4,6H3/b9-8+.
What are the key properties of N-[(3E)-4-methoxy-2,2-dimethylhexa-3,5-dien-3-yl]methanimine?
N-[(3E)-4-methoxy-2,2-dimethylhexa-3,5-dien-3-yl]methanimine has a molecular weight of 167.25 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-4-methoxy-2,2-dimethylhexa-3,5-dien-3-yl]methanimine is sourced from PubChem (CID 162378397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).