(2S,4R)-4-heptyl-2-(iodomethyl)-2-methyloxetane

C12H23IO — CID 11255336

IUPAC(2S,4R)-4-heptyl-2-(iodomethyl)-2-methyloxetane
SMILESCCCCCCC[C@@H]1C[C@@](C)(CI)O1
InChIInChI=1S/C12H23IO/c1-3-4-5-6-7-8-11-9-12(2,10-13)14-11/h11H,3-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyZGGWFNODXRTVKY-NEPJUHHUSA-N
MW310.22 g/mol
LogP4.33
Rot. Bonds7

About (2S,4R)-4-heptyl-2-(iodomethyl)-2-methyloxetane

(2S,4R)-4-heptyl-2-(iodomethyl)-2-methyloxetane (PubChem CID 11255336) has the molecular formula C12H23IO and a molecular weight of 310.22 g/mol. Its IUPAC name is (2S,4R)-4-heptyl-2-(iodomethyl)-2-methyloxetane.

Molecular Properties

Compound Name(2S,4R)-4-heptyl-2-(iodomethyl)-2-methyloxetane
PubChem CID11255336
Molecular FormulaC12H23IO
Molecular Weight310.22 g/mol
Exact Mass310.08
IUPAC Name(2S,4R)-4-heptyl-2-(iodomethyl)-2-methyloxetane
SMILESCCCCCCC[C@@H]1C[C@@](C)(CI)O1
InChIInChI=1S/C12H23IO/c1-3-4-5-6-7-8-11-9-12(2,10-13)14-11/h11H,3-10H2,1-2H3/t11-,12+/m1/s1
InChIKeyZGGWFNODXRTVKY-NEPJUHHUSA-N
XLogP4.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 54.33
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'}

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Related Compounds

(4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane
CID 15882396
(2R,6S)-2-ethyl-6-hexyl-2-methyloxane
CID 102172667
4-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11275466
4-decyl-2,2-dimethyl-1,3-dioxolane
CID 71411741
3-heptyl-6-(iodomethyl)-6-methyl-1,2,4-trioxane
CID 15275207
2-decyl-3-deuteriooxirane
CID 135036609
(4R,6S)-6-hexyl-4-(4-iodobutyl)-2,2-dimethyl-1,3-dioxane-4-carbonitrile
CID 102092384
(2R)-2-octadecyloxirane
CID 98043533
(2S)-2-pentadecyloxirane
CID 10706151
2-hexatetracontyloxirane
CID 102093756
2-tetradecyloxirane
CID 23741
2-hexadecyloxirane;2-hexyloxirane
CID 161227178

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-heptyl-2-(iodomethyl)-2-methyloxetane?
The IUPAC name of (2S,4R)-4-heptyl-2-(iodomethyl)-2-methyloxetane (CID 11255336) is (2S,4R)-4-heptyl-2-(iodomethyl)-2-methyloxetane.
What is the SMILES notation for (2S,4R)-4-heptyl-2-(iodomethyl)-2-methyloxetane?
The canonical SMILES for (2S,4R)-4-heptyl-2-(iodomethyl)-2-methyloxetane is CCCCCCC[C@@H]1C[C@@](C)(CI)O1.
What is the InChIKey of (2S,4R)-4-heptyl-2-(iodomethyl)-2-methyloxetane?
The InChIKey is ZGGWFNODXRTVKY-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H23IO/c1-3-4-5-6-7-8-11-9-12(2,10-13)14-11/h11H,3-10H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (2S,4R)-4-heptyl-2-(iodomethyl)-2-methyloxetane?
(2S,4R)-4-heptyl-2-(iodomethyl)-2-methyloxetane has a molecular weight of 310.22 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-heptyl-2-(iodomethyl)-2-methyloxetane is sourced from PubChem (CID 11255336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).