(2S,3S)-2-butyl-3-methyl-2-(1-phenylethenyl)oxirane

C15H20O — CID 101219626

IUPAC(2S,3S)-2-butyl-3-methyl-2-(1-phenylethenyl)oxirane
SMILESC=C(c1ccccc1)[C@]1(CCCC)O[C@H]1C
InChIInChI=1S/C15H20O/c1-4-5-11-15(13(3)16-15)12(2)14-9-7-6-8-10-14/h6-10,13H,2,4-5,11H2,1,3H3/t13-,15-/m0/s1
InChIKeyOKDUNKNWZAEVDH-ZFWWWQNUSA-N
MW216.32 g/mol
LogP4.05
Rot. Bonds5

About (2S,3S)-2-butyl-3-methyl-2-(1-phenylethenyl)oxirane

(2S,3S)-2-butyl-3-methyl-2-(1-phenylethenyl)oxirane (PubChem CID 101219626) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is (2S,3S)-2-butyl-3-methyl-2-(1-phenylethenyl)oxirane.

Molecular Properties

Compound Name(2S,3S)-2-butyl-3-methyl-2-(1-phenylethenyl)oxirane
PubChem CID101219626
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name(2S,3S)-2-butyl-3-methyl-2-(1-phenylethenyl)oxirane
SMILESC=C(c1ccccc1)[C@]1(CCCC)O[C@H]1C
InChIInChI=1S/C15H20O/c1-4-5-11-15(13(3)16-15)12(2)14-9-7-6-8-10-14/h6-10,13H,2,4-5,11H2,1,3H3/t13-,15-/m0/s1
InChIKeyOKDUNKNWZAEVDH-ZFWWWQNUSA-N
XLogP4.05
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 521761
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CID 157159837
tributyl(2-phenylprop-2-enyl)azanium
CID 20792578
(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(1-phenylethenyl)oxan-2-ol
CID 89431555
(2S,4R,6S)-4-butyl-2,6-dimethyl-4-phenyl-1,3-dioxane
CID 132539205
1-butyltellanylethenylbenzene
CID 11822305
butyl-tris(1-phenylethenyl)boranuide
CID 173338023
tributyl(1-phenylethenyl)phosphanium
CID 71320893
(3-pentyldioxiran-3-yl)-phenylmethanone
CID 176657439
[(E)-but-2-en-2-yl]benzene;heptane;2-methylprop-1-ene
CID 144959576
1-pentoxypentane;1-phenylethenylbenzene
CID 174459575

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-butyl-3-methyl-2-(1-phenylethenyl)oxirane?
The IUPAC name of (2S,3S)-2-butyl-3-methyl-2-(1-phenylethenyl)oxirane (CID 101219626) is (2S,3S)-2-butyl-3-methyl-2-(1-phenylethenyl)oxirane.
What is the SMILES notation for (2S,3S)-2-butyl-3-methyl-2-(1-phenylethenyl)oxirane?
The canonical SMILES for (2S,3S)-2-butyl-3-methyl-2-(1-phenylethenyl)oxirane is C=C(c1ccccc1)[C@]1(CCCC)O[C@H]1C.
What is the InChIKey of (2S,3S)-2-butyl-3-methyl-2-(1-phenylethenyl)oxirane?
The InChIKey is OKDUNKNWZAEVDH-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H20O/c1-4-5-11-15(13(3)16-15)12(2)14-9-7-6-8-10-14/h6-10,13H,2,4-5,11H2,1,3H3/t13-,15-/m0/s1.
What are the key properties of (2S,3S)-2-butyl-3-methyl-2-(1-phenylethenyl)oxirane?
(2S,3S)-2-butyl-3-methyl-2-(1-phenylethenyl)oxirane has a molecular weight of 216.32 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-butyl-3-methyl-2-(1-phenylethenyl)oxirane is sourced from PubChem (CID 101219626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).