2-methylocta-1,4-dien-6-yn-3-imine

C9H11N — CID 123433130

IUPAC2-methylocta-1,4-dien-6-yn-3-imine
SMILES[H]/N=C(\C=CC#CC)C(=C)C
InChIInChI=1S/C9H11N/c1-4-5-6-7-9(10)8(2)3/h6-7,10H,2H2,1,3H3/b7-6?,10-9+
InChIKeyQWOLVDJNVCTNMO-VGAVRCOMSA-N
MW133.19 g/mol
LogP2.16
Rot. Bonds2

About 2-methylocta-1,4-dien-6-yn-3-imine

2-methylocta-1,4-dien-6-yn-3-imine (PubChem CID 123433130) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is 2-methylocta-1,4-dien-6-yn-3-imine.

Molecular Properties

Compound Name2-methylocta-1,4-dien-6-yn-3-imine
PubChem CID123433130
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Name2-methylocta-1,4-dien-6-yn-3-imine
SMILES[H]/N=C(\C=CC#CC)C(=C)C
InChIInChI=1S/C9H11N/c1-4-5-6-7-9(10)8(2)3/h6-7,10H,2H2,1,3H3/b7-6?,10-9+
InChIKeyQWOLVDJNVCTNMO-VGAVRCOMSA-N
XLogP2.16
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylocta-1,4-dien-6-yn-3-imine?
The IUPAC name of 2-methylocta-1,4-dien-6-yn-3-imine (CID 123433130) is 2-methylocta-1,4-dien-6-yn-3-imine.
What is the SMILES notation for 2-methylocta-1,4-dien-6-yn-3-imine?
The canonical SMILES for 2-methylocta-1,4-dien-6-yn-3-imine is [H]/N=C(\C=CC#CC)C(=C)C.
What is the InChIKey of 2-methylocta-1,4-dien-6-yn-3-imine?
The InChIKey is QWOLVDJNVCTNMO-VGAVRCOMSA-N. The full InChI is InChI=1S/C9H11N/c1-4-5-6-7-9(10)8(2)3/h6-7,10H,2H2,1,3H3/b7-6?,10-9+.
What are the key properties of 2-methylocta-1,4-dien-6-yn-3-imine?
2-methylocta-1,4-dien-6-yn-3-imine has a molecular weight of 133.19 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylocta-1,4-dien-6-yn-3-imine is sourced from PubChem (CID 123433130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).