2-[(E)-3-methyl-4-(3-prop-2-enyloxiran-2-yl)but-2-enoxy]oxane

C15H24O3 — CID 134981705

IUPAC2-[(E)-3-methyl-4-(3-prop-2-enyloxiran-2-yl)but-2-enoxy]oxane
SMILESC=CCC1OC1C/C(C)=C/COC1CCCCO1
InChIInChI=1S/C15H24O3/c1-3-6-13-14(18-13)11-12(2)8-10-17-15-7-4-5-9-16-15/h3,8,13-15H,1,4-7,9-11H2,2H3/b12-8+
InChIKeyPWAXJPPPFLSFHM-XYOKQWHBSA-N
MW252.35 g/mol
LogP3.21
Rot. Bonds7

About 2-[(E)-3-methyl-4-(3-prop-2-enyloxiran-2-yl)but-2-enoxy]oxane

2-[(E)-3-methyl-4-(3-prop-2-enyloxiran-2-yl)but-2-enoxy]oxane (PubChem CID 134981705) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 2-[(E)-3-methyl-4-(3-prop-2-enyloxiran-2-yl)but-2-enoxy]oxane.

Molecular Properties

Compound Name2-[(E)-3-methyl-4-(3-prop-2-enyloxiran-2-yl)but-2-enoxy]oxane
PubChem CID134981705
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name2-[(E)-3-methyl-4-(3-prop-2-enyloxiran-2-yl)but-2-enoxy]oxane
SMILESC=CCC1OC1C/C(C)=C/COC1CCCCO1
InChIInChI=1S/C15H24O3/c1-3-6-13-14(18-13)11-12(2)8-10-17-15-7-4-5-9-16-15/h3,8,13-15H,1,4-7,9-11H2,2H3/b12-8+
InChIKeyPWAXJPPPFLSFHM-XYOKQWHBSA-N
XLogP3.21
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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CID 10889987
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CID 56851675
4-Methylene-6-(2-methylprop-1-enyl)-2-ethoxy-tetrahydro-2h-pyran
CID 129745543
2-(Hept-2-en-3-yl)-3-[(prop-2-en-1-yl)oxy]oxirane
CID 133064835
2-[(E)-4-[3-(iodomethyl)oxiran-2-yl]-3-methylbut-2-enoxy]oxane
CID 134890065
2-[(Z)-2-methylhept-2-enoxy]oxane
CID 176426752
2-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]oxane
CID 6091408
2-{[(2Z)-2-(2-methylpropylidene)cyclohexyl]oxy}tetrahydro-2H-pyran
CID 16409720
(E)-6-methyl-8-(oxan-2-yloxy)oct-6-en-3-ol
CID 11064583
2-[(2Z,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]oxane
CID 21242280
2-[(3,7-Dimethylocta-2,6-dien-1-YL)oxy]oxane
CID 53944842
(2S)-2-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl)oxyoxane
CID 54037773

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-methyl-4-(3-prop-2-enyloxiran-2-yl)but-2-enoxy]oxane?
The IUPAC name of 2-[(E)-3-methyl-4-(3-prop-2-enyloxiran-2-yl)but-2-enoxy]oxane (CID 134981705) is 2-[(E)-3-methyl-4-(3-prop-2-enyloxiran-2-yl)but-2-enoxy]oxane.
What is the SMILES notation for 2-[(E)-3-methyl-4-(3-prop-2-enyloxiran-2-yl)but-2-enoxy]oxane?
The canonical SMILES for 2-[(E)-3-methyl-4-(3-prop-2-enyloxiran-2-yl)but-2-enoxy]oxane is C=CCC1OC1C/C(C)=C/COC1CCCCO1.
What is the InChIKey of 2-[(E)-3-methyl-4-(3-prop-2-enyloxiran-2-yl)but-2-enoxy]oxane?
The InChIKey is PWAXJPPPFLSFHM-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H24O3/c1-3-6-13-14(18-13)11-12(2)8-10-17-15-7-4-5-9-16-15/h3,8,13-15H,1,4-7,9-11H2,2H3/b12-8+.
What are the key properties of 2-[(E)-3-methyl-4-(3-prop-2-enyloxiran-2-yl)but-2-enoxy]oxane?
2-[(E)-3-methyl-4-(3-prop-2-enyloxiran-2-yl)but-2-enoxy]oxane has a molecular weight of 252.35 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-methyl-4-(3-prop-2-enyloxiran-2-yl)but-2-enoxy]oxane is sourced from PubChem (CID 134981705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).