6-methyl-1-methyliminohept-5-en-2-one

C9H15NO — CID 142181195

IUPAC6-methyl-1-methyliminohept-5-en-2-one
SMILESC/N=C/C(=O)CCC=C(C)C
InChIInChI=1S/C9H15NO/c1-8(2)5-4-6-9(11)7-10-3/h5,7H,4,6H2,1-3H3/b10-7+
InChIKeyUHRSIMVLOJJNNF-JXMROGBWSA-N
MW153.22 g/mol
LogP2.00
Rot. Bonds4

About 6-methyl-1-methyliminohept-5-en-2-one

6-methyl-1-methyliminohept-5-en-2-one (PubChem CID 142181195) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 6-methyl-1-methyliminohept-5-en-2-one.

Molecular Properties

Compound Name6-methyl-1-methyliminohept-5-en-2-one
PubChem CID142181195
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name6-methyl-1-methyliminohept-5-en-2-one
SMILESC/N=C/C(=O)CCC=C(C)C
InChIInChI=1S/C9H15NO/c1-8(2)5-4-6-9(11)7-10-3/h5,7H,4,6H2,1-3H3/b10-7+
InChIKeyUHRSIMVLOJJNNF-JXMROGBWSA-N
XLogP2.00
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.00
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-methyliminohept-5-en-2-one?
The IUPAC name of 6-methyl-1-methyliminohept-5-en-2-one (CID 142181195) is 6-methyl-1-methyliminohept-5-en-2-one.
What is the SMILES notation for 6-methyl-1-methyliminohept-5-en-2-one?
The canonical SMILES for 6-methyl-1-methyliminohept-5-en-2-one is C/N=C/C(=O)CCC=C(C)C.
What is the InChIKey of 6-methyl-1-methyliminohept-5-en-2-one?
The InChIKey is UHRSIMVLOJJNNF-JXMROGBWSA-N. The full InChI is InChI=1S/C9H15NO/c1-8(2)5-4-6-9(11)7-10-3/h5,7H,4,6H2,1-3H3/b10-7+.
What are the key properties of 6-methyl-1-methyliminohept-5-en-2-one?
6-methyl-1-methyliminohept-5-en-2-one has a molecular weight of 153.22 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-methyliminohept-5-en-2-one is sourced from PubChem (CID 142181195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).