(2S)-2-(3-methylbut-2-enyl)oxirane

C7H12O — CID 11263484

IUPAC(2S)-2-(3-methylbut-2-enyl)oxirane
SMILESCC(C)=CC[C@H]1CO1
InChIInChI=1S/C7H12O/c1-6(2)3-4-7-5-8-7/h3,7H,4-5H2,1-2H3/t7-/m0/s1
InChIKeyPSWRWVCPVWBJIS-ZETCQYMHSA-N
MW112.17 g/mol
LogP1.74
Rot. Bonds2

About (2S)-2-(3-methylbut-2-enyl)oxirane

(2S)-2-(3-methylbut-2-enyl)oxirane (PubChem CID 11263484) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is (2S)-2-(3-methylbut-2-enyl)oxirane.

Molecular Properties

Compound Name(2S)-2-(3-methylbut-2-enyl)oxirane
PubChem CID11263484
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name(2S)-2-(3-methylbut-2-enyl)oxirane
SMILESCC(C)=CC[C@H]1CO1
InChIInChI=1S/C7H12O/c1-6(2)3-4-7-5-8-7/h3,7H,4-5H2,1-2H3/t7-/m0/s1
InChIKeyPSWRWVCPVWBJIS-ZETCQYMHSA-N
XLogP1.74
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methylbut-2-enyl)oxirane?
The IUPAC name of (2S)-2-(3-methylbut-2-enyl)oxirane (CID 11263484) is (2S)-2-(3-methylbut-2-enyl)oxirane.
What is the SMILES notation for (2S)-2-(3-methylbut-2-enyl)oxirane?
The canonical SMILES for (2S)-2-(3-methylbut-2-enyl)oxirane is CC(C)=CC[C@H]1CO1.
What is the InChIKey of (2S)-2-(3-methylbut-2-enyl)oxirane?
The InChIKey is PSWRWVCPVWBJIS-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H12O/c1-6(2)3-4-7-5-8-7/h3,7H,4-5H2,1-2H3/t7-/m0/s1.
What are the key properties of (2S)-2-(3-methylbut-2-enyl)oxirane?
(2S)-2-(3-methylbut-2-enyl)oxirane has a molecular weight of 112.17 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methylbut-2-enyl)oxirane is sourced from PubChem (CID 11263484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).