(2S,4S)-3-ethyl-4-iodo-2-propan-2-yloxane

C10H19IO — CID 135059003

IUPAC(2S,4S)-3-ethyl-4-iodo-2-propan-2-yloxane
SMILESCCC1[C@H](C(C)C)OCC[C@@H]1I
InChIInChI=1S/C10H19IO/c1-4-8-9(11)5-6-12-10(8)7(2)3/h7-10H,4-6H2,1-3H3/t8?,9-,10-/m0/s1
InChIKeyASRKVKOXVJSGAB-AGROOBSYSA-N
MW282.17 g/mol
LogP3.26
Rot. Bonds2

About (2S,4S)-3-ethyl-4-iodo-2-propan-2-yloxane

(2S,4S)-3-ethyl-4-iodo-2-propan-2-yloxane (PubChem CID 135059003) has the molecular formula C10H19IO and a molecular weight of 282.17 g/mol. Its IUPAC name is (2S,4S)-3-ethyl-4-iodo-2-propan-2-yloxane.

Molecular Properties

Compound Name(2S,4S)-3-ethyl-4-iodo-2-propan-2-yloxane
PubChem CID135059003
Molecular FormulaC10H19IO
Molecular Weight282.17 g/mol
Exact Mass282.05
IUPAC Name(2S,4S)-3-ethyl-4-iodo-2-propan-2-yloxane
SMILESCCC1[C@H](C(C)C)OCC[C@@H]1I
InChIInChI=1S/C10H19IO/c1-4-8-9(11)5-6-12-10(8)7(2)3/h7-10H,4-6H2,1-3H3/t8?,9-,10-/m0/s1
InChIKeyASRKVKOXVJSGAB-AGROOBSYSA-N
XLogP3.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-3-ethyl-4-iodo-2-propan-2-yloxane?
The IUPAC name of (2S,4S)-3-ethyl-4-iodo-2-propan-2-yloxane (CID 135059003) is (2S,4S)-3-ethyl-4-iodo-2-propan-2-yloxane.
What is the SMILES notation for (2S,4S)-3-ethyl-4-iodo-2-propan-2-yloxane?
The canonical SMILES for (2S,4S)-3-ethyl-4-iodo-2-propan-2-yloxane is CCC1[C@H](C(C)C)OCC[C@@H]1I.
What is the InChIKey of (2S,4S)-3-ethyl-4-iodo-2-propan-2-yloxane?
The InChIKey is ASRKVKOXVJSGAB-AGROOBSYSA-N. The full InChI is InChI=1S/C10H19IO/c1-4-8-9(11)5-6-12-10(8)7(2)3/h7-10H,4-6H2,1-3H3/t8?,9-,10-/m0/s1.
What are the key properties of (2S,4S)-3-ethyl-4-iodo-2-propan-2-yloxane?
(2S,4S)-3-ethyl-4-iodo-2-propan-2-yloxane has a molecular weight of 282.17 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-3-ethyl-4-iodo-2-propan-2-yloxane is sourced from PubChem (CID 135059003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).