3-(2-methyliminoethyl)hexan-2-one

C9H17NO — CID 142018323

IUPAC3-(2-methyliminoethyl)hexan-2-one
SMILESCCCC(C/C=N/C)C(C)=O
InChIInChI=1S/C9H17NO/c1-4-5-9(8(2)11)6-7-10-3/h7,9H,4-6H2,1-3H3/b10-7+
InChIKeySFWHPEWTSTXCQZ-JXMROGBWSA-N
MW155.24 g/mol
LogP2.08
Rot. Bonds5

About 3-(2-methyliminoethyl)hexan-2-one

3-(2-methyliminoethyl)hexan-2-one (PubChem CID 142018323) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 3-(2-methyliminoethyl)hexan-2-one.

Molecular Properties

Compound Name3-(2-methyliminoethyl)hexan-2-one
PubChem CID142018323
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name3-(2-methyliminoethyl)hexan-2-one
SMILESCCCC(C/C=N/C)C(C)=O
InChIInChI=1S/C9H17NO/c1-4-5-9(8(2)11)6-7-10-3/h7,9H,4-6H2,1-3H3/b10-7+
InChIKeySFWHPEWTSTXCQZ-JXMROGBWSA-N
XLogP2.08
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 52.08
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 3-(2-methyliminoethyl)hexan-2-one?
The IUPAC name of 3-(2-methyliminoethyl)hexan-2-one (CID 142018323) is 3-(2-methyliminoethyl)hexan-2-one.
What is the SMILES notation for 3-(2-methyliminoethyl)hexan-2-one?
The canonical SMILES for 3-(2-methyliminoethyl)hexan-2-one is CCCC(C/C=N/C)C(C)=O.
What is the InChIKey of 3-(2-methyliminoethyl)hexan-2-one?
The InChIKey is SFWHPEWTSTXCQZ-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17NO/c1-4-5-9(8(2)11)6-7-10-3/h7,9H,4-6H2,1-3H3/b10-7+.
What are the key properties of 3-(2-methyliminoethyl)hexan-2-one?
3-(2-methyliminoethyl)hexan-2-one has a molecular weight of 155.24 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyliminoethyl)hexan-2-one is sourced from PubChem (CID 142018323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).