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

C10H16O2 — CID 59943029

IUPAC2-methyl-6-(2-methyloxiran-2-yl)hex-1-en-3-one
SMILESC=C(C)C(=O)CCCC1(C)CO1
InChIInChI=1S/C10H16O2/c1-8(2)9(11)5-4-6-10(3)7-12-10/h1,4-7H2,2-3H3
InChIKeyFYLZGKSGWRFQLI-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.09
Rot. Bonds5

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

2-methyl-6-(2-methyloxiran-2-yl)hex-1-en-3-one (PubChem CID 59943029) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-methyl-6-(2-methyloxiran-2-yl)hex-1-en-3-one.

Molecular Properties

Compound Name2-methyl-6-(2-methyloxiran-2-yl)hex-1-en-3-one
PubChem CID59943029
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-methyl-6-(2-methyloxiran-2-yl)hex-1-en-3-one
SMILESC=C(C)C(=O)CCCC1(C)CO1
InChIInChI=1S/C10H16O2/c1-8(2)9(11)5-4-6-10(3)7-12-10/h1,4-7H2,2-3H3
InChIKeyFYLZGKSGWRFQLI-UHFFFAOYSA-N
XLogP2.09
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.09
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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Related Compounds

2-Methyl-6-(oxiran-2-yl)hex-1-en-3-one
CID 90261213
7-Ethoxy-7-methyl-3-methylideneoctan-4-one
CID 123429345
7-(3-Ethoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one
CID 174319576
2,7-Dimethyl-7-(3-methyl-3-propoxybutoxy)oct-1-en-3-one
CID 174319624
7-(3-Butoxy-3-methylbutoxy)-2,7-dimethyloct-1-en-3-one
CID 174319655
1-(3,3-Dimethyloxiran-2-yl)hept-6-en-3-one
CID 24749988

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2-methyloxiran-2-yl)hex-1-en-3-one?
The IUPAC name of 2-methyl-6-(2-methyloxiran-2-yl)hex-1-en-3-one (CID 59943029) is 2-methyl-6-(2-methyloxiran-2-yl)hex-1-en-3-one.
What is the SMILES notation for 2-methyl-6-(2-methyloxiran-2-yl)hex-1-en-3-one?
The canonical SMILES for 2-methyl-6-(2-methyloxiran-2-yl)hex-1-en-3-one is C=C(C)C(=O)CCCC1(C)CO1.
What is the InChIKey of 2-methyl-6-(2-methyloxiran-2-yl)hex-1-en-3-one?
The InChIKey is FYLZGKSGWRFQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-8(2)9(11)5-4-6-10(3)7-12-10/h1,4-7H2,2-3H3.
What are the key properties of 2-methyl-6-(2-methyloxiran-2-yl)hex-1-en-3-one?
2-methyl-6-(2-methyloxiran-2-yl)hex-1-en-3-one has a molecular weight of 168.24 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2-methyloxiran-2-yl)hex-1-en-3-one is sourced from PubChem (CID 59943029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).