(2R,3R)-2-(iodomethyl)-3-undecyloxirane

C14H27IO — CID 10980657

IUPAC(2R,3R)-2-(iodomethyl)-3-undecyloxirane
SMILESCCCCCCCCCCC[C@H]1O[C@H]1CI
InChIInChI=1S/C14H27IO/c1-2-3-4-5-6-7-8-9-10-11-13-14(12-15)16-13/h13-14H,2-12H2,1H3/t13-,14+/m1/s1
InChIKeyNGPVKCMCFMWUTJ-KGLIPLIRSA-N
MW338.27 g/mol
LogP5.11
Rot. Bonds11

About (2R,3R)-2-(iodomethyl)-3-undecyloxirane

(2R,3R)-2-(iodomethyl)-3-undecyloxirane (PubChem CID 10980657) has the molecular formula C14H27IO and a molecular weight of 338.27 g/mol. Its IUPAC name is (2R,3R)-2-(iodomethyl)-3-undecyloxirane.

Molecular Properties

Compound Name(2R,3R)-2-(iodomethyl)-3-undecyloxirane
PubChem CID10980657
Molecular FormulaC14H27IO
Molecular Weight338.27 g/mol
Exact Mass338.11
IUPAC Name(2R,3R)-2-(iodomethyl)-3-undecyloxirane
SMILESCCCCCCCCCCC[C@H]1O[C@H]1CI
InChIInChI=1S/C14H27IO/c1-2-3-4-5-6-7-8-9-10-11-13-14(12-15)16-13/h13-14H,2-12H2,1H3/t13-,14+/m1/s1
InChIKeyNGPVKCMCFMWUTJ-KGLIPLIRSA-N
XLogP5.11
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.27
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2,3-dioctyloxirane
CID 71399050
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821
2-hexyl-3-pentadecyloxirane
CID 21447526
2-heptyl-3-octyloxirane
CID 57269313
2-butyl-3-undecyloxirane
CID 88518775
2-ethyl-3-henicosyloxirane
CID 20501424
4-[(2S,3R)-3-decyloxiran-2-yl]butan-1-ol
CID 170849392
9-(3-heptyloxiran-2-yl)nonan-1-ol
CID 102117929
[(2S,3S)-3-heptyloxiran-2-yl]methanol
CID 11019334
4-hexyl-2-methyl-5-octyl-1,3-dioxolane
CID 565977
(2S,3R)-2-(bromomethyl)-3-pentyloxirane
CID 102212673
2-[(2S,3S)-3-pentyloxiran-2-yl]ethanol
CID 102157766

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(iodomethyl)-3-undecyloxirane?
The IUPAC name of (2R,3R)-2-(iodomethyl)-3-undecyloxirane (CID 10980657) is (2R,3R)-2-(iodomethyl)-3-undecyloxirane.
What is the SMILES notation for (2R,3R)-2-(iodomethyl)-3-undecyloxirane?
The canonical SMILES for (2R,3R)-2-(iodomethyl)-3-undecyloxirane is CCCCCCCCCCC[C@H]1O[C@H]1CI.
What is the InChIKey of (2R,3R)-2-(iodomethyl)-3-undecyloxirane?
The InChIKey is NGPVKCMCFMWUTJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H27IO/c1-2-3-4-5-6-7-8-9-10-11-13-14(12-15)16-13/h13-14H,2-12H2,1H3/t13-,14+/m1/s1.
What are the key properties of (2R,3R)-2-(iodomethyl)-3-undecyloxirane?
(2R,3R)-2-(iodomethyl)-3-undecyloxirane has a molecular weight of 338.27 g/mol, XLogP of 5.11, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(iodomethyl)-3-undecyloxirane is sourced from PubChem (CID 10980657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).