(5S)-2-methyl-5-(2-methyloxiran-2-yl)cyclohex-2-en-1-one

C10H14O2 — CID 11958202

IUPAC(5S)-2-methyl-5-(2-methyloxiran-2-yl)cyclohex-2-en-1-one
SMILESCC1=CC[C@H](C2(C)CO2)CC1=O
InChIInChI=1S/C10H14O2/c1-7-3-4-8(5-9(7)11)10(2)6-12-10/h3,8H,4-6H2,1-2H3/t8-,10?/m0/s1
InChIKeyGYDNZKYKQMXPLK-PEHGTWAWSA-N
MW166.22 g/mol
LogP1.70
Rot. Bonds1

About (5S)-2-methyl-5-(2-methyloxiran-2-yl)cyclohex-2-en-1-one

(5S)-2-methyl-5-(2-methyloxiran-2-yl)cyclohex-2-en-1-one (PubChem CID 11958202) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (5S)-2-methyl-5-(2-methyloxiran-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-2-methyl-5-(2-methyloxiran-2-yl)cyclohex-2-en-1-one
PubChem CID11958202
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(5S)-2-methyl-5-(2-methyloxiran-2-yl)cyclohex-2-en-1-one
SMILESCC1=CC[C@H](C2(C)CO2)CC1=O
InChIInChI=1S/C10H14O2/c1-7-3-4-8(5-9(7)11)10(2)6-12-10/h3,8H,4-6H2,1-2H3/t8-,10?/m0/s1
InChIKeyGYDNZKYKQMXPLK-PEHGTWAWSA-N
XLogP1.70
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-methyl-5-(2-methyloxiran-2-yl)cyclohex-2-en-1-one?
The IUPAC name of (5S)-2-methyl-5-(2-methyloxiran-2-yl)cyclohex-2-en-1-one (CID 11958202) is (5S)-2-methyl-5-(2-methyloxiran-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for (5S)-2-methyl-5-(2-methyloxiran-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for (5S)-2-methyl-5-(2-methyloxiran-2-yl)cyclohex-2-en-1-one is CC1=CC[C@H](C2(C)CO2)CC1=O.
What is the InChIKey of (5S)-2-methyl-5-(2-methyloxiran-2-yl)cyclohex-2-en-1-one?
The InChIKey is GYDNZKYKQMXPLK-PEHGTWAWSA-N. The full InChI is InChI=1S/C10H14O2/c1-7-3-4-8(5-9(7)11)10(2)6-12-10/h3,8H,4-6H2,1-2H3/t8-,10?/m0/s1.
What are the key properties of (5S)-2-methyl-5-(2-methyloxiran-2-yl)cyclohex-2-en-1-one?
(5S)-2-methyl-5-(2-methyloxiran-2-yl)cyclohex-2-en-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-methyl-5-(2-methyloxiran-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 11958202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).