4-methyl-2-methyliminooctane-3,5-dione

C10H17NO2 — CID 123976854

IUPAC4-methyl-2-methyliminooctane-3,5-dione
SMILESCCCC(=O)C(C)C(=O)/C(C)=N/C
InChIInChI=1S/C10H17NO2/c1-5-6-9(12)7(2)10(13)8(3)11-4/h7H,5-6H2,1-4H3/b11-8+
InChIKeyALWCQBVRRDNJCU-DHZHZOJOSA-N
MW183.25 g/mol
LogP1.65
Rot. Bonds5

About 4-methyl-2-methyliminooctane-3,5-dione

4-methyl-2-methyliminooctane-3,5-dione (PubChem CID 123976854) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 4-methyl-2-methyliminooctane-3,5-dione.

Molecular Properties

Compound Name4-methyl-2-methyliminooctane-3,5-dione
PubChem CID123976854
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name4-methyl-2-methyliminooctane-3,5-dione
SMILESCCCC(=O)C(C)C(=O)/C(C)=N/C
InChIInChI=1S/C10H17NO2/c1-5-6-9(12)7(2)10(13)8(3)11-4/h7H,5-6H2,1-4H3/b11-8+
InChIKeyALWCQBVRRDNJCU-DHZHZOJOSA-N
XLogP1.65
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-methyliminooctane-3,5-dione?
The IUPAC name of 4-methyl-2-methyliminooctane-3,5-dione (CID 123976854) is 4-methyl-2-methyliminooctane-3,5-dione.
What is the SMILES notation for 4-methyl-2-methyliminooctane-3,5-dione?
The canonical SMILES for 4-methyl-2-methyliminooctane-3,5-dione is CCCC(=O)C(C)C(=O)/C(C)=N/C.
What is the InChIKey of 4-methyl-2-methyliminooctane-3,5-dione?
The InChIKey is ALWCQBVRRDNJCU-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H17NO2/c1-5-6-9(12)7(2)10(13)8(3)11-4/h7H,5-6H2,1-4H3/b11-8+.
What are the key properties of 4-methyl-2-methyliminooctane-3,5-dione?
4-methyl-2-methyliminooctane-3,5-dione has a molecular weight of 183.25 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-methyliminooctane-3,5-dione is sourced from PubChem (CID 123976854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).