2-[2-methoxy-1-(3-methoxypropoxy)but-3-enyl]oxirane

C11H20O4 — CID 20716966

IUPAC2-[2-methoxy-1-(3-methoxypropoxy)but-3-enyl]oxirane
SMILESC=CC(OC)C(OCCCOC)C1CO1
InChIInChI=1S/C11H20O4/c1-4-9(13-3)11(10-8-15-10)14-7-5-6-12-2/h4,9-11H,1,5-8H2,2-3H3
InChIKeyXKWRTNFHZQHJJS-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.01
Rot. Bonds9

About 2-[2-methoxy-1-(3-methoxypropoxy)but-3-enyl]oxirane

2-[2-methoxy-1-(3-methoxypropoxy)but-3-enyl]oxirane (PubChem CID 20716966) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-[2-methoxy-1-(3-methoxypropoxy)but-3-enyl]oxirane.

Molecular Properties

Compound Name2-[2-methoxy-1-(3-methoxypropoxy)but-3-enyl]oxirane
PubChem CID20716966
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name2-[2-methoxy-1-(3-methoxypropoxy)but-3-enyl]oxirane
SMILESC=CC(OC)C(OCCCOC)C1CO1
InChIInChI=1S/C11H20O4/c1-4-9(13-3)11(10-8-15-10)14-7-5-6-12-2/h4,9-11H,1,5-8H2,2-3H3
InChIKeyXKWRTNFHZQHJJS-UHFFFAOYSA-N
XLogP1.01
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-methoxy-1-(3-methoxypropoxy)but-3-enyl]oxirane?
The IUPAC name of 2-[2-methoxy-1-(3-methoxypropoxy)but-3-enyl]oxirane (CID 20716966) is 2-[2-methoxy-1-(3-methoxypropoxy)but-3-enyl]oxirane.
What is the SMILES notation for 2-[2-methoxy-1-(3-methoxypropoxy)but-3-enyl]oxirane?
The canonical SMILES for 2-[2-methoxy-1-(3-methoxypropoxy)but-3-enyl]oxirane is C=CC(OC)C(OCCCOC)C1CO1.
What is the InChIKey of 2-[2-methoxy-1-(3-methoxypropoxy)but-3-enyl]oxirane?
The InChIKey is XKWRTNFHZQHJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-9(13-3)11(10-8-15-10)14-7-5-6-12-2/h4,9-11H,1,5-8H2,2-3H3.
What are the key properties of 2-[2-methoxy-1-(3-methoxypropoxy)but-3-enyl]oxirane?
2-[2-methoxy-1-(3-methoxypropoxy)but-3-enyl]oxirane has a molecular weight of 216.28 g/mol, XLogP of 1.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-1-(3-methoxypropoxy)but-3-enyl]oxirane is sourced from PubChem (CID 20716966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).