7-iminooct-1-en-3-one

C8H13NO — CID 129045735

IUPAC7-iminooct-1-en-3-one
SMILES[H]/N=C(\C)CCCC(=O)C=C
InChIInChI=1S/C8H13NO/c1-3-8(10)6-4-5-7(2)9/h3,9H,1,4-6H2,2H3/b9-7+
InChIKeyQKQPHZGEGOXVGN-VQHVLOKHSA-N
MW139.20 g/mol
LogP1.95
Rot. Bonds5

About 7-iminooct-1-en-3-one

7-iminooct-1-en-3-one (PubChem CID 129045735) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 7-iminooct-1-en-3-one.

Molecular Properties

Compound Name7-iminooct-1-en-3-one
PubChem CID129045735
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name7-iminooct-1-en-3-one
SMILES[H]/N=C(\C)CCCC(=O)C=C
InChIInChI=1S/C8H13NO/c1-3-8(10)6-4-5-7(2)9/h3,9H,1,4-6H2,2H3/b9-7+
InChIKeyQKQPHZGEGOXVGN-VQHVLOKHSA-N
XLogP1.95
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-iminooct-1-en-3-one?
The IUPAC name of 7-iminooct-1-en-3-one (CID 129045735) is 7-iminooct-1-en-3-one.
What is the SMILES notation for 7-iminooct-1-en-3-one?
The canonical SMILES for 7-iminooct-1-en-3-one is [H]/N=C(\C)CCCC(=O)C=C.
What is the InChIKey of 7-iminooct-1-en-3-one?
The InChIKey is QKQPHZGEGOXVGN-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H13NO/c1-3-8(10)6-4-5-7(2)9/h3,9H,1,4-6H2,2H3/b9-7+.
What are the key properties of 7-iminooct-1-en-3-one?
7-iminooct-1-en-3-one has a molecular weight of 139.20 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iminooct-1-en-3-one is sourced from PubChem (CID 129045735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).