2-methyl-2-[1-[1-(2-methyloxiran-2-yl)but-3-enoxy]but-3-enyl]oxirane

C14H22O3 — CID 23506359

IUPAC2-methyl-2-[1-[1-(2-methyloxiran-2-yl)but-3-enoxy]but-3-enyl]oxirane
SMILESC=CCC(OC(CC=C)C1(C)CO1)C1(C)CO1
InChIInChI=1S/C14H22O3/c1-5-7-11(13(3)9-15-13)17-12(8-6-2)14(4)10-16-14/h5-6,11-12H,1-2,7-10H2,3-4H3
InChIKeyOOGHMZJEYJZPKR-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.47
Rot. Bonds8

About 2-methyl-2-[1-[1-(2-methyloxiran-2-yl)but-3-enoxy]but-3-enyl]oxirane

2-methyl-2-[1-[1-(2-methyloxiran-2-yl)but-3-enoxy]but-3-enyl]oxirane (PubChem CID 23506359) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-methyl-2-[1-[1-(2-methyloxiran-2-yl)but-3-enoxy]but-3-enyl]oxirane.

Molecular Properties

Compound Name2-methyl-2-[1-[1-(2-methyloxiran-2-yl)but-3-enoxy]but-3-enyl]oxirane
PubChem CID23506359
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-methyl-2-[1-[1-(2-methyloxiran-2-yl)but-3-enoxy]but-3-enyl]oxirane
SMILESC=CCC(OC(CC=C)C1(C)CO1)C1(C)CO1
InChIInChI=1S/C14H22O3/c1-5-7-11(13(3)9-15-13)17-12(8-6-2)14(4)10-16-14/h5-6,11-12H,1-2,7-10H2,3-4H3
InChIKeyOOGHMZJEYJZPKR-UHFFFAOYSA-N
XLogP2.47
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-[1-(2-methyloxiran-2-yl)but-3-enoxy]but-3-enyl]oxirane?
The IUPAC name of 2-methyl-2-[1-[1-(2-methyloxiran-2-yl)but-3-enoxy]but-3-enyl]oxirane (CID 23506359) is 2-methyl-2-[1-[1-(2-methyloxiran-2-yl)but-3-enoxy]but-3-enyl]oxirane.
What is the SMILES notation for 2-methyl-2-[1-[1-(2-methyloxiran-2-yl)but-3-enoxy]but-3-enyl]oxirane?
The canonical SMILES for 2-methyl-2-[1-[1-(2-methyloxiran-2-yl)but-3-enoxy]but-3-enyl]oxirane is C=CCC(OC(CC=C)C1(C)CO1)C1(C)CO1.
What is the InChIKey of 2-methyl-2-[1-[1-(2-methyloxiran-2-yl)but-3-enoxy]but-3-enyl]oxirane?
The InChIKey is OOGHMZJEYJZPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-5-7-11(13(3)9-15-13)17-12(8-6-2)14(4)10-16-14/h5-6,11-12H,1-2,7-10H2,3-4H3.
What are the key properties of 2-methyl-2-[1-[1-(2-methyloxiran-2-yl)but-3-enoxy]but-3-enyl]oxirane?
2-methyl-2-[1-[1-(2-methyloxiran-2-yl)but-3-enoxy]but-3-enyl]oxirane has a molecular weight of 238.33 g/mol, XLogP of 2.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-[1-(2-methyloxiran-2-yl)but-3-enoxy]but-3-enyl]oxirane is sourced from PubChem (CID 23506359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).