4-iminooct-7-en-2-one

C8H13NO — CID 123949243

IUPAC4-iminooct-7-en-2-one
SMILES[H]/N=C(\CCC=C)CC(C)=O
InChIInChI=1S/C8H13NO/c1-3-4-5-8(9)6-7(2)10/h3,9H,1,4-6H2,2H3/b9-8+
InChIKeyWKHYVTQYHZQFFU-CMDGGOBGSA-N
MW139.20 g/mol
LogP1.95
Rot. Bonds5

About 4-iminooct-7-en-2-one

4-iminooct-7-en-2-one (PubChem CID 123949243) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 4-iminooct-7-en-2-one.

Molecular Properties

Compound Name4-iminooct-7-en-2-one
PubChem CID123949243
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name4-iminooct-7-en-2-one
SMILES[H]/N=C(\CCC=C)CC(C)=O
InChIInChI=1S/C8H13NO/c1-3-4-5-8(9)6-7(2)10/h3,9H,1,4-6H2,2H3/b9-8+
InChIKeyWKHYVTQYHZQFFU-CMDGGOBGSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-iminodec-7-en-2-one
CID 88953848
2-Iminohept-6-en-3-one
CID 123621862
4-Iminonon-8-en-2-one
CID 123816697
7-Iminooct-1-en-3-one
CID 129045735
7-Iminooct-1-en-4-one
CID 138741480
7-Iminonona-1,8-dien-3-one
CID 154380491
3-Iminooct-7-ene-2,4-dione
CID 154953909
5-Ethanimidoylhept-6-en-3-one
CID 164175099
6-Iminoocta-1,7-dien-3-one
CID 177738731

Frequently Asked Questions

What is the IUPAC name of 4-iminooct-7-en-2-one?
The IUPAC name of 4-iminooct-7-en-2-one (CID 123949243) is 4-iminooct-7-en-2-one.
What is the SMILES notation for 4-iminooct-7-en-2-one?
The canonical SMILES for 4-iminooct-7-en-2-one is [H]/N=C(\CCC=C)CC(C)=O.
What is the InChIKey of 4-iminooct-7-en-2-one?
The InChIKey is WKHYVTQYHZQFFU-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H13NO/c1-3-4-5-8(9)6-7(2)10/h3,9H,1,4-6H2,2H3/b9-8+.
What are the key properties of 4-iminooct-7-en-2-one?
4-iminooct-7-en-2-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 4-iminooct-7-en-2-one is sourced from PubChem (CID 123949243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).