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

C13H20O2 — CID 138474429

IUPAC(2S)-3-(cyclohexen-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one
SMILESC[C@@H](CC1=CCCCC1)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C13H20O2/c1-10(12(14)13(2)9-15-13)8-11-6-4-3-5-7-11/h6,10H,3-5,7-9H2,1-2H3/t10-,13+/m0/s1
InChIKeyNOYKMPYHPSVADV-GXFFZTMASA-N
MW208.30 g/mol
LogP2.87
Rot. Bonds4

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

(2S)-3-(cyclohexen-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one (PubChem CID 138474429) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (2S)-3-(cyclohexen-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-3-(cyclohexen-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one
PubChem CID138474429
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(2S)-3-(cyclohexen-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one
SMILESC[C@@H](CC1=CCCCC1)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C13H20O2/c1-10(12(14)13(2)9-15-13)8-11-6-4-3-5-7-11/h6,10H,3-5,7-9H2,1-2H3/t10-,13+/m0/s1
InChIKeyNOYKMPYHPSVADV-GXFFZTMASA-N
XLogP2.87
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.87
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-(cyclohexen-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one?
The IUPAC name of (2S)-3-(cyclohexen-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one (CID 138474429) is (2S)-3-(cyclohexen-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one.
What is the SMILES notation for (2S)-3-(cyclohexen-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one?
The canonical SMILES for (2S)-3-(cyclohexen-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one is C[C@@H](CC1=CCCCC1)C(=O)[C@@]1(C)CO1.
What is the InChIKey of (2S)-3-(cyclohexen-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one?
The InChIKey is NOYKMPYHPSVADV-GXFFZTMASA-N. The full InChI is InChI=1S/C13H20O2/c1-10(12(14)13(2)9-15-13)8-11-6-4-3-5-7-11/h6,10H,3-5,7-9H2,1-2H3/t10-,13+/m0/s1.
What are the key properties of (2S)-3-(cyclohexen-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one?
(2S)-3-(cyclohexen-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(cyclohexen-1-yl)-2-methyl-1-[(2R)-2-methyloxiran-2-yl]propan-1-one is sourced from PubChem (CID 138474429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).