(2S)-3-(cyclopenten-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one

C12H18O2 — CID 118699371

IUPAC(2S)-3-(cyclopenten-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one
SMILESC[C@@H](CC1=CCCC1)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C12H18O2/c1-9(7-10-5-3-4-6-10)11(13)12(2)8-14-12/h5,9H,3-4,6-8H2,1-2H3/t9-,12+/m0/s1
InChIKeyRHOAGPFBQXYIJY-JOYOIKCWSA-N
MW194.27 g/mol
LogP2.48
Rot. Bonds4

About (2S)-3-(cyclopenten-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one

(2S)-3-(cyclopenten-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one (PubChem CID 118699371) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (2S)-3-(cyclopenten-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-3-(cyclopenten-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one
PubChem CID118699371
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(2S)-3-(cyclopenten-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one
SMILESC[C@@H](CC1=CCCC1)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C12H18O2/c1-9(7-10-5-3-4-6-10)11(13)12(2)8-14-12/h5,9H,3-4,6-8H2,1-2H3/t9-,12+/m0/s1
InChIKeyRHOAGPFBQXYIJY-JOYOIKCWSA-N
XLogP2.48
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(cyclopenten-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one?
The IUPAC name of (2S)-3-(cyclopenten-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one (CID 118699371) is (2S)-3-(cyclopenten-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one.
What is the SMILES notation for (2S)-3-(cyclopenten-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one?
The canonical SMILES for (2S)-3-(cyclopenten-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one is C[C@@H](CC1=CCCC1)C(=O)[C@@]1(C)CO1.
What is the InChIKey of (2S)-3-(cyclopenten-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one?
The InChIKey is RHOAGPFBQXYIJY-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H18O2/c1-9(7-10-5-3-4-6-10)11(13)12(2)8-14-12/h5,9H,3-4,6-8H2,1-2H3/t9-,12+/m0/s1.
What are the key properties of (2S)-3-(cyclopenten-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one?
(2S)-3-(cyclopenten-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(cyclopenten-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one is sourced from PubChem (CID 118699371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).