3-methyl-1-[(2S,3R)-3-pentyloxiran-2-yl]butan-1-one

C12H22O2 — CID 121010212

IUPAC3-methyl-1-[(2S,3R)-3-pentyloxiran-2-yl]butan-1-one
SMILESCCCCC[C@H]1O[C@@H]1C(=O)CC(C)C
InChIInChI=1S/C12H22O2/c1-4-5-6-7-11-12(14-11)10(13)8-9(2)3/h9,11-12H,4-8H2,1-3H3/t11-,12-/m1/s1
InChIKeyDJXLKUZOJSMZMW-VXGBXAGGSA-N
MW198.31 g/mol
LogP2.95
Rot. Bonds7

About 3-methyl-1-[(2S,3R)-3-pentyloxiran-2-yl]butan-1-one

3-methyl-1-[(2S,3R)-3-pentyloxiran-2-yl]butan-1-one (PubChem CID 121010212) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-methyl-1-[(2S,3R)-3-pentyloxiran-2-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[(2S,3R)-3-pentyloxiran-2-yl]butan-1-one
PubChem CID121010212
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-methyl-1-[(2S,3R)-3-pentyloxiran-2-yl]butan-1-one
SMILESCCCCC[C@H]1O[C@@H]1C(=O)CC(C)C
InChIInChI=1S/C12H22O2/c1-4-5-6-7-11-12(14-11)10(13)8-9(2)3/h9,11-12H,4-8H2,1-3H3/t11-,12-/m1/s1
InChIKeyDJXLKUZOJSMZMW-VXGBXAGGSA-N
XLogP2.95
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2S,3R)-3-pentyloxiran-2-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[(2S,3R)-3-pentyloxiran-2-yl]butan-1-one (CID 121010212) is 3-methyl-1-[(2S,3R)-3-pentyloxiran-2-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[(2S,3R)-3-pentyloxiran-2-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[(2S,3R)-3-pentyloxiran-2-yl]butan-1-one is CCCCC[C@H]1O[C@@H]1C(=O)CC(C)C.
What is the InChIKey of 3-methyl-1-[(2S,3R)-3-pentyloxiran-2-yl]butan-1-one?
The InChIKey is DJXLKUZOJSMZMW-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-5-6-7-11-12(14-11)10(13)8-9(2)3/h9,11-12H,4-8H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of 3-methyl-1-[(2S,3R)-3-pentyloxiran-2-yl]butan-1-one?
3-methyl-1-[(2S,3R)-3-pentyloxiran-2-yl]butan-1-one has a molecular weight of 198.31 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2S,3R)-3-pentyloxiran-2-yl]butan-1-one is sourced from PubChem (CID 121010212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).