2-[(E)-3-methoxy-3-methylbut-1-enyl]-3-methyloxirane

C9H16O2 — CID 59875234

IUPAC2-[(E)-3-methoxy-3-methylbut-1-enyl]-3-methyloxirane
SMILESCOC(C)(C)/C=C/C1OC1C
InChIInChI=1S/C9H16O2/c1-7-8(11-7)5-6-9(2,3)10-4/h5-8H,1-4H3/b6-5+
InChIKeyZKBWBJTUYLYANA-AATRIKPKSA-N
MW156.22 g/mol
LogP1.75
Rot. Bonds3

About 2-[(E)-3-methoxy-3-methylbut-1-enyl]-3-methyloxirane

2-[(E)-3-methoxy-3-methylbut-1-enyl]-3-methyloxirane (PubChem CID 59875234) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2-[(E)-3-methoxy-3-methylbut-1-enyl]-3-methyloxirane.

Molecular Properties

Compound Name2-[(E)-3-methoxy-3-methylbut-1-enyl]-3-methyloxirane
PubChem CID59875234
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2-[(E)-3-methoxy-3-methylbut-1-enyl]-3-methyloxirane
SMILESCOC(C)(C)/C=C/C1OC1C
InChIInChI=1S/C9H16O2/c1-7-8(11-7)5-6-9(2,3)10-4/h5-8H,1-4H3/b6-5+
InChIKeyZKBWBJTUYLYANA-AATRIKPKSA-N
XLogP1.75
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-Ocimene oxide
CID 6429141
Epoxycimene
CID 11228905
2-ethenyl-3-[(E)-non-1-en-3,5,7-triynyl]oxirane
CID 73354150
2-(2-(3,3-Dimethyloxiranyl)vinyl)-2,3-dimethyloxirane
CID 6010275
Ponticaepoxide
CID 157010040
Oxirane, 2-[2-(3,3-dimethyloxiranyl)ethenyl]-2,3-dimethyl-
CID 107168
6-Ethyl-2,6-dimethyl-2,3-dihydropyran
CID 12507029
2,2-Dimethyl-3-(2-methylprop-1-enyl)oxirane
CID 12553881
(E)-2-(2,6-dimethylhepta-1,5-dien-1-yl)oxirane
CID 87569587
1,2-Epoxy-1-phenylpropene
CID 129868731
2,3-Dihydrooxazole, 2-t-butyl-4-(1-hydroxy-1-methylethyl)-3-methoxycarbonyl-5-methyl-
CID 5363304
(2R,3R)-2-methyl-3-[(E)-prop-1-enyl]oxirane
CID 12465981

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-methoxy-3-methylbut-1-enyl]-3-methyloxirane?
The IUPAC name of 2-[(E)-3-methoxy-3-methylbut-1-enyl]-3-methyloxirane (CID 59875234) is 2-[(E)-3-methoxy-3-methylbut-1-enyl]-3-methyloxirane.
What is the SMILES notation for 2-[(E)-3-methoxy-3-methylbut-1-enyl]-3-methyloxirane?
The canonical SMILES for 2-[(E)-3-methoxy-3-methylbut-1-enyl]-3-methyloxirane is COC(C)(C)/C=C/C1OC1C.
What is the InChIKey of 2-[(E)-3-methoxy-3-methylbut-1-enyl]-3-methyloxirane?
The InChIKey is ZKBWBJTUYLYANA-AATRIKPKSA-N. The full InChI is InChI=1S/C9H16O2/c1-7-8(11-7)5-6-9(2,3)10-4/h5-8H,1-4H3/b6-5+.
What are the key properties of 2-[(E)-3-methoxy-3-methylbut-1-enyl]-3-methyloxirane?
2-[(E)-3-methoxy-3-methylbut-1-enyl]-3-methyloxirane has a molecular weight of 156.22 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-methoxy-3-methylbut-1-enyl]-3-methyloxirane is sourced from PubChem (CID 59875234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).