1-[(2S,3R)-3-heptyloxiran-2-yl]-2,2-dimethylpropan-1-one

C14H26O2 — CID 87794847

IUPAC1-[(2S,3R)-3-heptyloxiran-2-yl]-2,2-dimethylpropan-1-one
SMILESCCCCCCC[C@H]1O[C@@H]1C(=O)C(C)(C)C
InChIInChI=1S/C14H26O2/c1-5-6-7-8-9-10-11-12(16-11)13(15)14(2,3)4/h11-12H,5-10H2,1-4H3/t11-,12+/m1/s1
InChIKeyWNHPNWZNOVONFU-NEPJUHHUSA-N
MW226.36 g/mol
LogP3.73
Rot. Bonds7

About 1-[(2S,3R)-3-heptyloxiran-2-yl]-2,2-dimethylpropan-1-one

1-[(2S,3R)-3-heptyloxiran-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 87794847) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-[(2S,3R)-3-heptyloxiran-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,3R)-3-heptyloxiran-2-yl]-2,2-dimethylpropan-1-one
PubChem CID87794847
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name1-[(2S,3R)-3-heptyloxiran-2-yl]-2,2-dimethylpropan-1-one
SMILESCCCCCCC[C@H]1O[C@@H]1C(=O)C(C)(C)C
InChIInChI=1S/C14H26O2/c1-5-6-7-8-9-10-11-12(16-11)13(15)14(2,3)4/h11-12H,5-10H2,1-4H3/t11-,12+/m1/s1
InChIKeyWNHPNWZNOVONFU-NEPJUHHUSA-N
XLogP3.73
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.73
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

2,2-dimethyl-1-[(2S,3R)-3-propyloxiran-2-yl]propan-1-one
CID 87794598
1-[(2S,3R)-3-decyloxiran-2-yl]ethanone
CID 101212240
(2S,3R)-3-pentyloxirane-2-carboxylic acid
CID 45084926
1-[(2S,3R)-3-pentyloxiran-2-yl]ethanone
CID 15981538
1-[(2S,3R)-3-pentyloxiran-2-yl]propan-1-one
CID 135060546
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
1-[(3S,4R,5R)-5-hexyl-4-methoxyoxolan-3-yl]-2,2-dimethylpropan-1-one
CID 10945521
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-heptyloxiran-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2S,3R)-3-heptyloxiran-2-yl]-2,2-dimethylpropan-1-one (CID 87794847) is 1-[(2S,3R)-3-heptyloxiran-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2S,3R)-3-heptyloxiran-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2S,3R)-3-heptyloxiran-2-yl]-2,2-dimethylpropan-1-one is CCCCCCC[C@H]1O[C@@H]1C(=O)C(C)(C)C.
What is the InChIKey of 1-[(2S,3R)-3-heptyloxiran-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is WNHPNWZNOVONFU-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H26O2/c1-5-6-7-8-9-10-11-12(16-11)13(15)14(2,3)4/h11-12H,5-10H2,1-4H3/t11-,12+/m1/s1.
What are the key properties of 1-[(2S,3R)-3-heptyloxiran-2-yl]-2,2-dimethylpropan-1-one?
1-[(2S,3R)-3-heptyloxiran-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 226.36 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-heptyloxiran-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 87794847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).