2-(3-methylbut-2-en-2-yl)oxirane

C7H12O — CID 141428014

IUPAC2-(3-methylbut-2-en-2-yl)oxirane
SMILESCC(C)=C(C)C1CO1
InChIInChI=1S/C7H12O/c1-5(2)6(3)7-4-8-7/h7H,4H2,1-3H3
InChIKeyHSIWEBVWJQHPTO-UHFFFAOYSA-N
MW112.17 g/mol
LogP1.74
Rot. Bonds1

About 2-(3-methylbut-2-en-2-yl)oxirane

2-(3-methylbut-2-en-2-yl)oxirane (PubChem CID 141428014) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 2-(3-methylbut-2-en-2-yl)oxirane.

Molecular Properties

Compound Name2-(3-methylbut-2-en-2-yl)oxirane
PubChem CID141428014
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name2-(3-methylbut-2-en-2-yl)oxirane
SMILESCC(C)=C(C)C1CO1
InChIInChI=1S/C7H12O/c1-5(2)6(3)7-4-8-7/h7H,4H2,1-3H3
InChIKeyHSIWEBVWJQHPTO-UHFFFAOYSA-N
XLogP1.74
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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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Related Compounds

2-[(E)-pent-2-en-2-yl]oxirane
CID 135014051
2-(But-2-en-2-yl)oxirane
CID 10887839
1-Ethoxy-2-propan-2-ylidenecyclopropane
CID 13182550
2-(2-Methylprop-1-en-1-yl)oxirane
CID 18618629
2-(6-Methylhepta-2,5-dien-2-yl)oxirane
CID 53844155
2-But-2-en-2-yloxirane
CID 54366638
2-Pent-2-en-3-yloxirane
CID 57140611
2-[(Z)-but-2-en-2-yl]oxirane
CID 101674603
2-(5-Methylhexa-2,4-dien-2-yl)oxirane
CID 123731639
2-But-2-en-2-yl-3-methyloxirane
CID 123968686
2-Methyl-3-(3-methylbut-2-en-2-yl)oxirane
CID 141103400
(6R)-4,5,6-trimethyl-3,6-dihydro-2H-pyran
CID 168259703

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-2-en-2-yl)oxirane?
The IUPAC name of 2-(3-methylbut-2-en-2-yl)oxirane (CID 141428014) is 2-(3-methylbut-2-en-2-yl)oxirane.
What is the SMILES notation for 2-(3-methylbut-2-en-2-yl)oxirane?
The canonical SMILES for 2-(3-methylbut-2-en-2-yl)oxirane is CC(C)=C(C)C1CO1.
What is the InChIKey of 2-(3-methylbut-2-en-2-yl)oxirane?
The InChIKey is HSIWEBVWJQHPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-5(2)6(3)7-4-8-7/h7H,4H2,1-3H3.
What are the key properties of 2-(3-methylbut-2-en-2-yl)oxirane?
2-(3-methylbut-2-en-2-yl)oxirane has a molecular weight of 112.17 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-en-2-yl)oxirane is sourced from PubChem (CID 141428014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).