N-[(2E)-3-propan-2-yloxypenta-2,4-dien-2-yl]methanimine

C9H15NO — CID 145225984

IUPACN-[(2E)-3-propan-2-yloxypenta-2,4-dien-2-yl]methanimine
SMILESC=C/C(OC(C)C)=C(/C)N=C
InChIInChI=1S/C9H15NO/c1-6-9(8(4)10-5)11-7(2)3/h6-7H,1,5H2,2-4H3/b9-8+
InChIKeyZRWCTHXJAQVOEK-CMDGGOBGSA-N
MW153.22 g/mol
LogP2.53
Rot. Bonds4

About N-[(2E)-3-propan-2-yloxypenta-2,4-dien-2-yl]methanimine

N-[(2E)-3-propan-2-yloxypenta-2,4-dien-2-yl]methanimine (PubChem CID 145225984) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is N-[(2E)-3-propan-2-yloxypenta-2,4-dien-2-yl]methanimine.

Molecular Properties

Compound NameN-[(2E)-3-propan-2-yloxypenta-2,4-dien-2-yl]methanimine
PubChem CID145225984
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC NameN-[(2E)-3-propan-2-yloxypenta-2,4-dien-2-yl]methanimine
SMILESC=C/C(OC(C)C)=C(/C)N=C
InChIInChI=1S/C9H15NO/c1-6-9(8(4)10-5)11-7(2)3/h6-7H,1,5H2,2-4H3/b9-8+
InChIKeyZRWCTHXJAQVOEK-CMDGGOBGSA-N
XLogP2.53
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.53
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-[(2E)-3-propan-2-yloxypenta-2,4-dien-2-yl]methanimine?
The IUPAC name of N-[(2E)-3-propan-2-yloxypenta-2,4-dien-2-yl]methanimine (CID 145225984) is N-[(2E)-3-propan-2-yloxypenta-2,4-dien-2-yl]methanimine.
What is the SMILES notation for N-[(2E)-3-propan-2-yloxypenta-2,4-dien-2-yl]methanimine?
The canonical SMILES for N-[(2E)-3-propan-2-yloxypenta-2,4-dien-2-yl]methanimine is C=C/C(OC(C)C)=C(/C)N=C.
What is the InChIKey of N-[(2E)-3-propan-2-yloxypenta-2,4-dien-2-yl]methanimine?
The InChIKey is ZRWCTHXJAQVOEK-CMDGGOBGSA-N. The full InChI is InChI=1S/C9H15NO/c1-6-9(8(4)10-5)11-7(2)3/h6-7H,1,5H2,2-4H3/b9-8+.
What are the key properties of N-[(2E)-3-propan-2-yloxypenta-2,4-dien-2-yl]methanimine?
N-[(2E)-3-propan-2-yloxypenta-2,4-dien-2-yl]methanimine has a molecular weight of 153.22 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-3-propan-2-yloxypenta-2,4-dien-2-yl]methanimine is sourced from PubChem (CID 145225984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).