(1R)-3-butoxy-1-[(2S,3S)-3-ethyl-2-methyloxiran-2-yl]propan-1-ol

C12H24O3 — CID 89112201

IUPAC(1R)-3-butoxy-1-[(2S,3S)-3-ethyl-2-methyloxiran-2-yl]propan-1-ol
SMILESCCCCOCC[C@@H](O)[C@]1(C)O[C@H]1CC
InChIInChI=1S/C12H24O3/c1-4-6-8-14-9-7-10(13)12(3)11(5-2)15-12/h10-11,13H,4-9H2,1-3H3/t10-,11+,12+/m1/s1
InChIKeyUBMXHGDAQPHUPC-WOPDTQHZSA-N
MW216.32 g/mol
LogP2.12
Rot. Bonds8

About (1R)-3-butoxy-1-[(2S,3S)-3-ethyl-2-methyloxiran-2-yl]propan-1-ol

(1R)-3-butoxy-1-[(2S,3S)-3-ethyl-2-methyloxiran-2-yl]propan-1-ol (PubChem CID 89112201) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is (1R)-3-butoxy-1-[(2S,3S)-3-ethyl-2-methyloxiran-2-yl]propan-1-ol.

Molecular Properties

Compound Name(1R)-3-butoxy-1-[(2S,3S)-3-ethyl-2-methyloxiran-2-yl]propan-1-ol
PubChem CID89112201
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name(1R)-3-butoxy-1-[(2S,3S)-3-ethyl-2-methyloxiran-2-yl]propan-1-ol
SMILESCCCCOCC[C@@H](O)[C@]1(C)O[C@H]1CC
InChIInChI=1S/C12H24O3/c1-4-6-8-14-9-7-10(13)12(3)11(5-2)15-12/h10-11,13H,4-9H2,1-3H3/t10-,11+,12+/m1/s1
InChIKeyUBMXHGDAQPHUPC-WOPDTQHZSA-N
XLogP2.12
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (1R)-3-butoxy-1-[(2S,3S)-3-ethyl-2-methyloxiran-2-yl]propan-1-ol?
The IUPAC name of (1R)-3-butoxy-1-[(2S,3S)-3-ethyl-2-methyloxiran-2-yl]propan-1-ol (CID 89112201) is (1R)-3-butoxy-1-[(2S,3S)-3-ethyl-2-methyloxiran-2-yl]propan-1-ol.
What is the SMILES notation for (1R)-3-butoxy-1-[(2S,3S)-3-ethyl-2-methyloxiran-2-yl]propan-1-ol?
The canonical SMILES for (1R)-3-butoxy-1-[(2S,3S)-3-ethyl-2-methyloxiran-2-yl]propan-1-ol is CCCCOCC[C@@H](O)[C@]1(C)O[C@H]1CC.
What is the InChIKey of (1R)-3-butoxy-1-[(2S,3S)-3-ethyl-2-methyloxiran-2-yl]propan-1-ol?
The InChIKey is UBMXHGDAQPHUPC-WOPDTQHZSA-N. The full InChI is InChI=1S/C12H24O3/c1-4-6-8-14-9-7-10(13)12(3)11(5-2)15-12/h10-11,13H,4-9H2,1-3H3/t10-,11+,12+/m1/s1.
What are the key properties of (1R)-3-butoxy-1-[(2S,3S)-3-ethyl-2-methyloxiran-2-yl]propan-1-ol?
(1R)-3-butoxy-1-[(2S,3S)-3-ethyl-2-methyloxiran-2-yl]propan-1-ol has a molecular weight of 216.32 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-butoxy-1-[(2S,3S)-3-ethyl-2-methyloxiran-2-yl]propan-1-ol is sourced from PubChem (CID 89112201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).