2-methyl-6-(oxiran-2-yl)hex-1-en-3-one

C9H14O2 — CID 90261213

IUPAC2-methyl-6-(oxiran-2-yl)hex-1-en-3-one
SMILESC=C(C)C(=O)CCCC1CO1
InChIInChI=1S/C9H14O2/c1-7(2)9(10)5-3-4-8-6-11-8/h8H,1,3-6H2,2H3
InChIKeyYDMVFQXBCFYIAI-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.70
Rot. Bonds5

About 2-methyl-6-(oxiran-2-yl)hex-1-en-3-one

2-methyl-6-(oxiran-2-yl)hex-1-en-3-one (PubChem CID 90261213) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 2-methyl-6-(oxiran-2-yl)hex-1-en-3-one.

Molecular Properties

Compound Name2-methyl-6-(oxiran-2-yl)hex-1-en-3-one
PubChem CID90261213
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name2-methyl-6-(oxiran-2-yl)hex-1-en-3-one
SMILESC=C(C)C(=O)CCCC1CO1
InChIInChI=1S/C9H14O2/c1-7(2)9(10)5-3-4-8-6-11-8/h8H,1,3-6H2,2H3
InChIKeyYDMVFQXBCFYIAI-UHFFFAOYSA-N
XLogP1.70
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(oxiran-2-yl)hex-1-en-3-one?
The IUPAC name of 2-methyl-6-(oxiran-2-yl)hex-1-en-3-one (CID 90261213) is 2-methyl-6-(oxiran-2-yl)hex-1-en-3-one.
What is the SMILES notation for 2-methyl-6-(oxiran-2-yl)hex-1-en-3-one?
The canonical SMILES for 2-methyl-6-(oxiran-2-yl)hex-1-en-3-one is C=C(C)C(=O)CCCC1CO1.
What is the InChIKey of 2-methyl-6-(oxiran-2-yl)hex-1-en-3-one?
The InChIKey is YDMVFQXBCFYIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-7(2)9(10)5-3-4-8-6-11-8/h8H,1,3-6H2,2H3.
What are the key properties of 2-methyl-6-(oxiran-2-yl)hex-1-en-3-one?
2-methyl-6-(oxiran-2-yl)hex-1-en-3-one has a molecular weight of 154.21 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(oxiran-2-yl)hex-1-en-3-one is sourced from PubChem (CID 90261213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).