2-[(1E,4Z)-2,5-dimethyl-3-methylideneocta-1,4,6-trienyl]butane-1,3-diimine

C15H22N2 — CID 123444379

IUPAC2-[(1E,4Z)-2,5-dimethyl-3-methylideneocta-1,4,6-trienyl]butane-1,3-diimine
SMILES[H]/N=C/C(/C=C(\C)C(=C)/C=C(/C)C=CC)/C(C)=N/[H]
InChIInChI=1S/C15H22N2/c1-6-7-11(2)8-12(3)13(4)9-15(10-16)14(5)17/h6-10,15-17H,3H2,1-2,4-5H3/b7-6?,11-8-,13-9+,16-10+,17-14+
InChIKeyJVAUODBBTHLMAO-VVHVUZOVSA-N
MW230.35 g/mol
LogP4.32
Rot. Bonds6

About 2-[(1E,4Z)-2,5-dimethyl-3-methylideneocta-1,4,6-trienyl]butane-1,3-diimine

2-[(1E,4Z)-2,5-dimethyl-3-methylideneocta-1,4,6-trienyl]butane-1,3-diimine (PubChem CID 123444379) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 2-[(1E,4Z)-2,5-dimethyl-3-methylideneocta-1,4,6-trienyl]butane-1,3-diimine.

Molecular Properties

Compound Name2-[(1E,4Z)-2,5-dimethyl-3-methylideneocta-1,4,6-trienyl]butane-1,3-diimine
PubChem CID123444379
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name2-[(1E,4Z)-2,5-dimethyl-3-methylideneocta-1,4,6-trienyl]butane-1,3-diimine
SMILES[H]/N=C/C(/C=C(\C)C(=C)/C=C(/C)C=CC)/C(C)=N/[H]
InChIInChI=1S/C15H22N2/c1-6-7-11(2)8-12(3)13(4)9-15(10-16)14(5)17/h6-10,15-17H,3H2,1-2,4-5H3/b7-6?,11-8-,13-9+,16-10+,17-14+
InChIKeyJVAUODBBTHLMAO-VVHVUZOVSA-N
XLogP4.32
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2-[(1E,4Z)-2,5-dimethyl-3-methylideneocta-1,4,6-trienyl]butane-1,3-diimine?
The IUPAC name of 2-[(1E,4Z)-2,5-dimethyl-3-methylideneocta-1,4,6-trienyl]butane-1,3-diimine (CID 123444379) is 2-[(1E,4Z)-2,5-dimethyl-3-methylideneocta-1,4,6-trienyl]butane-1,3-diimine.
What is the SMILES notation for 2-[(1E,4Z)-2,5-dimethyl-3-methylideneocta-1,4,6-trienyl]butane-1,3-diimine?
The canonical SMILES for 2-[(1E,4Z)-2,5-dimethyl-3-methylideneocta-1,4,6-trienyl]butane-1,3-diimine is [H]/N=C/C(/C=C(\C)C(=C)/C=C(/C)C=CC)/C(C)=N/[H].
What is the InChIKey of 2-[(1E,4Z)-2,5-dimethyl-3-methylideneocta-1,4,6-trienyl]butane-1,3-diimine?
The InChIKey is JVAUODBBTHLMAO-VVHVUZOVSA-N. The full InChI is InChI=1S/C15H22N2/c1-6-7-11(2)8-12(3)13(4)9-15(10-16)14(5)17/h6-10,15-17H,3H2,1-2,4-5H3/b7-6?,11-8-,13-9+,16-10+,17-14+.
What are the key properties of 2-[(1E,4Z)-2,5-dimethyl-3-methylideneocta-1,4,6-trienyl]butane-1,3-diimine?
2-[(1E,4Z)-2,5-dimethyl-3-methylideneocta-1,4,6-trienyl]butane-1,3-diimine has a molecular weight of 230.35 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,4Z)-2,5-dimethyl-3-methylideneocta-1,4,6-trienyl]butane-1,3-diimine is sourced from PubChem (CID 123444379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).