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

C10H18O2 — CID 135060546

IUPAC1-[(2S,3R)-3-pentyloxiran-2-yl]propan-1-one
SMILESCCCCC[C@H]1O[C@@H]1C(=O)CC
InChIInChI=1S/C10H18O2/c1-3-5-6-7-9-10(12-9)8(11)4-2/h9-10H,3-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyMKXYAXSGDGMZPQ-NXEZZACHSA-N
MW170.25 g/mol
LogP2.31
Rot. Bonds6

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

1-[(2S,3R)-3-pentyloxiran-2-yl]propan-1-one (PubChem CID 135060546) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 1-[(2S,3R)-3-pentyloxiran-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,3R)-3-pentyloxiran-2-yl]propan-1-one
PubChem CID135060546
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name1-[(2S,3R)-3-pentyloxiran-2-yl]propan-1-one
SMILESCCCCC[C@H]1O[C@@H]1C(=O)CC
InChIInChI=1S/C10H18O2/c1-3-5-6-7-9-10(12-9)8(11)4-2/h9-10H,3-7H2,1-2H3/t9-,10-/m1/s1
InChIKeyMKXYAXSGDGMZPQ-NXEZZACHSA-N
XLogP2.31
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.31
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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Related Compounds

(2S,3R)-3-pentyloxirane-2-carboxylic acid
CID 45084926
1-[(2S,3R)-3-pentyloxiran-2-yl]ethanone
CID 15981538
1-[(2S,3R)-3-decyloxiran-2-yl]ethanone
CID 101212240
1-[(2S,3R)-3-heptyloxiran-2-yl]-2,2-dimethylpropan-1-one
CID 87794847
methyl (2R,3R)-3-octyloxirane-2-carboxylate
CID 134894079
(2R,3S)-3-dodecyl-N,N-diethyloxirane-2-carboxamide
CID 10638801
(2S,3S)-3-heptyl-N,N-di(propan-2-yl)oxirane-2-carboxamide
CID 11288680
3-[(Z)-nonadec-10-enyl]oxirane-2-carboxylic acid;zinc
CID 174745069
2-hydroxyethyl 3-undecyloxirane-2-carboxylate
CID 101288763
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821
(2S,3S)-2,3-dioctyloxirane
CID 71399050
2-hexyl-3-pentadecyloxirane
CID 21447526

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-pentyloxiran-2-yl]propan-1-one?
The IUPAC name of 1-[(2S,3R)-3-pentyloxiran-2-yl]propan-1-one (CID 135060546) is 1-[(2S,3R)-3-pentyloxiran-2-yl]propan-1-one.
What is the SMILES notation for 1-[(2S,3R)-3-pentyloxiran-2-yl]propan-1-one?
The canonical SMILES for 1-[(2S,3R)-3-pentyloxiran-2-yl]propan-1-one is CCCCC[C@H]1O[C@@H]1C(=O)CC.
What is the InChIKey of 1-[(2S,3R)-3-pentyloxiran-2-yl]propan-1-one?
The InChIKey is MKXYAXSGDGMZPQ-NXEZZACHSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-5-6-7-9-10(12-9)8(11)4-2/h9-10H,3-7H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of 1-[(2S,3R)-3-pentyloxiran-2-yl]propan-1-one?
1-[(2S,3R)-3-pentyloxiran-2-yl]propan-1-one has a molecular weight of 170.25 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-pentyloxiran-2-yl]propan-1-one is sourced from PubChem (CID 135060546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).