3-[(E)-but-2-enyl]-2,2-dimethyloxirane

C8H14O — CID 18345585

IUPAC3-[(E)-but-2-enyl]-2,2-dimethyloxirane
SMILESC/C=C/CC1OC1(C)C
InChIInChI=1S/C8H14O/c1-4-5-6-7-8(2,3)9-7/h4-5,7H,6H2,1-3H3/b5-4+
InChIKeyXSRSHCSPODJCFE-SNAWJCMRSA-N
MW126.20 g/mol
LogP2.13
Rot. Bonds2

About 3-[(E)-but-2-enyl]-2,2-dimethyloxirane

3-[(E)-but-2-enyl]-2,2-dimethyloxirane (PubChem CID 18345585) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 3-[(E)-but-2-enyl]-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-[(E)-but-2-enyl]-2,2-dimethyloxirane
PubChem CID18345585
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name3-[(E)-but-2-enyl]-2,2-dimethyloxirane
SMILESC/C=C/CC1OC1(C)C
InChIInChI=1S/C8H14O/c1-4-5-6-7-8(2,3)9-7/h4-5,7H,6H2,1-3H3/b5-4+
InChIKeyXSRSHCSPODJCFE-SNAWJCMRSA-N
XLogP2.13
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.13
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

(E)-Myroxide
CID 6538431
2,2-Dimethyl-3-(3-methylpenta-2,4-dienyl)oxirane
CID 94648
beta-Ocimene epoxide, (Z)-
CID 14701631
E-Ocimene oxide
CID 6429141
Epoxycimene
CID 11228905
2,6-Dimethyl-2,3R-epoxyocta-5E,7-diene
CID 14701630
(3S)-2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane
CID 10898884
3-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2,2-dimethyloxirane
CID 121232663
1-Methyl-7-oxabicyclo[4.1.0]hept-3-ene
CID 15577855
1-Ethyl-7-oxabicyclo[4.1.0]hept-3-ene
CID 139242868
3-(But-3-en-1-yl)-2,2-dimethyloxirane
CID 12476113
7-Oxabicyclo[4.1.0]hept-3-ene, 1-(1-methylethyl)-
CID 45120436

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enyl]-2,2-dimethyloxirane?
The IUPAC name of 3-[(E)-but-2-enyl]-2,2-dimethyloxirane (CID 18345585) is 3-[(E)-but-2-enyl]-2,2-dimethyloxirane.
What is the SMILES notation for 3-[(E)-but-2-enyl]-2,2-dimethyloxirane?
The canonical SMILES for 3-[(E)-but-2-enyl]-2,2-dimethyloxirane is C/C=C/CC1OC1(C)C.
What is the InChIKey of 3-[(E)-but-2-enyl]-2,2-dimethyloxirane?
The InChIKey is XSRSHCSPODJCFE-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H14O/c1-4-5-6-7-8(2,3)9-7/h4-5,7H,6H2,1-3H3/b5-4+.
What are the key properties of 3-[(E)-but-2-enyl]-2,2-dimethyloxirane?
3-[(E)-but-2-enyl]-2,2-dimethyloxirane has a molecular weight of 126.20 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enyl]-2,2-dimethyloxirane is sourced from PubChem (CID 18345585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).