7-methyl-5-propan-2-yliminooct-6-en-3-one

C12H21NO — CID 130433853

IUPAC7-methyl-5-propan-2-yliminooct-6-en-3-one
SMILESCCC(=O)C/C(C=C(C)C)=N/C(C)C
InChIInChI=1S/C12H21NO/c1-6-12(14)8-11(7-9(2)3)13-10(4)5/h7,10H,6,8H2,1-5H3/b13-11+
InChIKeyAXQVPTOWLFTKCF-ACCUITESSA-N
MW195.31 g/mol
LogP3.17
Rot. Bonds5

About 7-methyl-5-propan-2-yliminooct-6-en-3-one

7-methyl-5-propan-2-yliminooct-6-en-3-one (PubChem CID 130433853) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 7-methyl-5-propan-2-yliminooct-6-en-3-one.

Molecular Properties

Compound Name7-methyl-5-propan-2-yliminooct-6-en-3-one
PubChem CID130433853
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name7-methyl-5-propan-2-yliminooct-6-en-3-one
SMILESCCC(=O)C/C(C=C(C)C)=N/C(C)C
InChIInChI=1S/C12H21NO/c1-6-12(14)8-11(7-9(2)3)13-10(4)5/h7,10H,6,8H2,1-5H3/b13-11+
InChIKeyAXQVPTOWLFTKCF-ACCUITESSA-N
XLogP3.17
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-propan-2-yliminooct-6-en-3-one?
The IUPAC name of 7-methyl-5-propan-2-yliminooct-6-en-3-one (CID 130433853) is 7-methyl-5-propan-2-yliminooct-6-en-3-one.
What is the SMILES notation for 7-methyl-5-propan-2-yliminooct-6-en-3-one?
The canonical SMILES for 7-methyl-5-propan-2-yliminooct-6-en-3-one is CCC(=O)C/C(C=C(C)C)=N/C(C)C.
What is the InChIKey of 7-methyl-5-propan-2-yliminooct-6-en-3-one?
The InChIKey is AXQVPTOWLFTKCF-ACCUITESSA-N. The full InChI is InChI=1S/C12H21NO/c1-6-12(14)8-11(7-9(2)3)13-10(4)5/h7,10H,6,8H2,1-5H3/b13-11+.
What are the key properties of 7-methyl-5-propan-2-yliminooct-6-en-3-one?
7-methyl-5-propan-2-yliminooct-6-en-3-one has a molecular weight of 195.31 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-propan-2-yliminooct-6-en-3-one is sourced from PubChem (CID 130433853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).