(2R,3R)-3-butyl-2-methyl-2-pentyloxirane

C12H24O — CID 12536839

IUPAC(2R,3R)-3-butyl-2-methyl-2-pentyloxirane
SMILESCCCCC[C@@]1(C)O[C@@H]1CCCC
InChIInChI=1S/C12H24O/c1-4-6-8-10-12(3)11(13-12)9-7-5-2/h11H,4-10H2,1-3H3/t11-,12-/m1/s1
InChIKeyCFWBNWFSSCAPOJ-VXGBXAGGSA-N
MW184.32 g/mol
LogP3.91
Rot. Bonds7

About (2R,3R)-3-butyl-2-methyl-2-pentyloxirane

(2R,3R)-3-butyl-2-methyl-2-pentyloxirane (PubChem CID 12536839) has the molecular formula C12H24O and a molecular weight of 184.32 g/mol. Its IUPAC name is (2R,3R)-3-butyl-2-methyl-2-pentyloxirane.

Molecular Properties

Compound Name(2R,3R)-3-butyl-2-methyl-2-pentyloxirane
PubChem CID12536839
Molecular FormulaC12H24O
Molecular Weight184.32 g/mol
Exact Mass184.18
IUPAC Name(2R,3R)-3-butyl-2-methyl-2-pentyloxirane
SMILESCCCCC[C@@]1(C)O[C@@H]1CCCC
InChIInChI=1S/C12H24O/c1-4-6-8-10-12(3)11(13-12)9-7-5-2/h11H,4-10H2,1-3H3/t11-,12-/m1/s1
InChIKeyCFWBNWFSSCAPOJ-VXGBXAGGSA-N
XLogP3.91
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.32
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (2R,3R)-3-butyl-2-methyl-2-pentyloxirane?
The IUPAC name of (2R,3R)-3-butyl-2-methyl-2-pentyloxirane (CID 12536839) is (2R,3R)-3-butyl-2-methyl-2-pentyloxirane.
What is the SMILES notation for (2R,3R)-3-butyl-2-methyl-2-pentyloxirane?
The canonical SMILES for (2R,3R)-3-butyl-2-methyl-2-pentyloxirane is CCCCC[C@@]1(C)O[C@@H]1CCCC.
What is the InChIKey of (2R,3R)-3-butyl-2-methyl-2-pentyloxirane?
The InChIKey is CFWBNWFSSCAPOJ-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H24O/c1-4-6-8-10-12(3)11(13-12)9-7-5-2/h11H,4-10H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of (2R,3R)-3-butyl-2-methyl-2-pentyloxirane?
(2R,3R)-3-butyl-2-methyl-2-pentyloxirane has a molecular weight of 184.32 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-butyl-2-methyl-2-pentyloxirane is sourced from PubChem (CID 12536839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).