8-imino-2-methyloct-1-en-3-one

C9H15NO — CID 154959298

IUPAC8-imino-2-methyloct-1-en-3-one
SMILES[H]/N=C/CCCCC(=O)C(=C)C
InChIInChI=1S/C9H15NO/c1-8(2)9(11)6-4-3-5-7-10/h7,10H,1,3-6H2,2H3/b10-7+
InChIKeyLXFSGBDXBFLQNU-JXMROGBWSA-N
MW153.22 g/mol
LogP2.34
Rot. Bonds6

About 8-imino-2-methyloct-1-en-3-one

8-imino-2-methyloct-1-en-3-one (PubChem CID 154959298) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 8-imino-2-methyloct-1-en-3-one.

Molecular Properties

Compound Name8-imino-2-methyloct-1-en-3-one
PubChem CID154959298
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name8-imino-2-methyloct-1-en-3-one
SMILES[H]/N=C/CCCCC(=O)C(=C)C
InChIInChI=1S/C9H15NO/c1-8(2)9(11)6-4-3-5-7-10/h7,10H,1,3-6H2,2H3/b10-7+
InChIKeyLXFSGBDXBFLQNU-JXMROGBWSA-N
XLogP2.34
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 8-imino-2-methyloct-1-en-3-one?
The IUPAC name of 8-imino-2-methyloct-1-en-3-one (CID 154959298) is 8-imino-2-methyloct-1-en-3-one.
What is the SMILES notation for 8-imino-2-methyloct-1-en-3-one?
The canonical SMILES for 8-imino-2-methyloct-1-en-3-one is [H]/N=C/CCCCC(=O)C(=C)C.
What is the InChIKey of 8-imino-2-methyloct-1-en-3-one?
The InChIKey is LXFSGBDXBFLQNU-JXMROGBWSA-N. The full InChI is InChI=1S/C9H15NO/c1-8(2)9(11)6-4-3-5-7-10/h7,10H,1,3-6H2,2H3/b10-7+.
What are the key properties of 8-imino-2-methyloct-1-en-3-one?
8-imino-2-methyloct-1-en-3-one has a molecular weight of 153.22 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-imino-2-methyloct-1-en-3-one is sourced from PubChem (CID 154959298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).