3-ethylidene-6-methyl-4-propoxyhepta-4,6-dien-2-imine

C13H21NO — CID 123195093

IUPAC3-ethylidene-6-methyl-4-propoxyhepta-4,6-dien-2-imine
SMILES[H]/N=C(\C)C(=CC)C(=CC(=C)C)OCCC
InChIInChI=1S/C13H21NO/c1-6-8-15-13(9-10(3)4)12(7-2)11(5)14/h7,9,14H,3,6,8H2,1-2,4-5H3/b12-7?,13-9?,14-11+
InChIKeyWOUJLNPOFJZMBI-XZGOKMBDSA-N
MW207.32 g/mol
LogP3.86
Rot. Bonds6

About 3-ethylidene-6-methyl-4-propoxyhepta-4,6-dien-2-imine

3-ethylidene-6-methyl-4-propoxyhepta-4,6-dien-2-imine (PubChem CID 123195093) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 3-ethylidene-6-methyl-4-propoxyhepta-4,6-dien-2-imine.

Molecular Properties

Compound Name3-ethylidene-6-methyl-4-propoxyhepta-4,6-dien-2-imine
PubChem CID123195093
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name3-ethylidene-6-methyl-4-propoxyhepta-4,6-dien-2-imine
SMILES[H]/N=C(\C)C(=CC)C(=CC(=C)C)OCCC
InChIInChI=1S/C13H21NO/c1-6-8-15-13(9-10(3)4)12(7-2)11(5)14/h7,9,14H,3,6,8H2,1-2,4-5H3/b12-7?,13-9?,14-11+
InChIKeyWOUJLNPOFJZMBI-XZGOKMBDSA-N
XLogP3.86
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.86
H-Bond Donors ≤ 51
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 3-ethylidene-6-methyl-4-propoxyhepta-4,6-dien-2-imine?
The IUPAC name of 3-ethylidene-6-methyl-4-propoxyhepta-4,6-dien-2-imine (CID 123195093) is 3-ethylidene-6-methyl-4-propoxyhepta-4,6-dien-2-imine.
What is the SMILES notation for 3-ethylidene-6-methyl-4-propoxyhepta-4,6-dien-2-imine?
The canonical SMILES for 3-ethylidene-6-methyl-4-propoxyhepta-4,6-dien-2-imine is [H]/N=C(\C)C(=CC)C(=CC(=C)C)OCCC.
What is the InChIKey of 3-ethylidene-6-methyl-4-propoxyhepta-4,6-dien-2-imine?
The InChIKey is WOUJLNPOFJZMBI-XZGOKMBDSA-N. The full InChI is InChI=1S/C13H21NO/c1-6-8-15-13(9-10(3)4)12(7-2)11(5)14/h7,9,14H,3,6,8H2,1-2,4-5H3/b12-7?,13-9?,14-11+.
What are the key properties of 3-ethylidene-6-methyl-4-propoxyhepta-4,6-dien-2-imine?
3-ethylidene-6-methyl-4-propoxyhepta-4,6-dien-2-imine has a molecular weight of 207.32 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylidene-6-methyl-4-propoxyhepta-4,6-dien-2-imine is sourced from PubChem (CID 123195093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).