2-[4-[4-(oxiran-2-ylmethoxy)but-1-enoxy]but-3-enoxymethyl]oxirane

C14H22O5 — CID 57179890

IUPAC2-[4-[4-(oxiran-2-ylmethoxy)but-1-enoxy]but-3-enoxymethyl]oxirane
SMILESC(=COC=CCCOCC1CO1)CCOCC1CO1
InChIInChI=1S/C14H22O5/c1(3-7-16-9-13-11-18-13)5-15-6-2-4-8-17-10-14-12-19-14/h1-2,5-6,13-14H,3-4,7-12H2
InChIKeyMJJSBEDVIHPRNK-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.64
Rot. Bonds12

About 2-[4-[4-(oxiran-2-ylmethoxy)but-1-enoxy]but-3-enoxymethyl]oxirane

2-[4-[4-(oxiran-2-ylmethoxy)but-1-enoxy]but-3-enoxymethyl]oxirane (PubChem CID 57179890) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is 2-[4-[4-(oxiran-2-ylmethoxy)but-1-enoxy]but-3-enoxymethyl]oxirane.

Molecular Properties

Compound Name2-[4-[4-(oxiran-2-ylmethoxy)but-1-enoxy]but-3-enoxymethyl]oxirane
PubChem CID57179890
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name2-[4-[4-(oxiran-2-ylmethoxy)but-1-enoxy]but-3-enoxymethyl]oxirane
SMILESC(=COC=CCCOCC1CO1)CCOCC1CO1
InChIInChI=1S/C14H22O5/c1(3-7-16-9-13-11-18-13)5-15-6-2-4-8-17-10-14-12-19-14/h1-2,5-6,13-14H,3-4,7-12H2
InChIKeyMJJSBEDVIHPRNK-UHFFFAOYSA-N
XLogP1.64
TPSA52.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[4-[4-(oxiran-2-ylmethoxy)but-1-enoxy]but-3-enoxymethyl]oxirane?
The IUPAC name of 2-[4-[4-(oxiran-2-ylmethoxy)but-1-enoxy]but-3-enoxymethyl]oxirane (CID 57179890) is 2-[4-[4-(oxiran-2-ylmethoxy)but-1-enoxy]but-3-enoxymethyl]oxirane.
What is the SMILES notation for 2-[4-[4-(oxiran-2-ylmethoxy)but-1-enoxy]but-3-enoxymethyl]oxirane?
The canonical SMILES for 2-[4-[4-(oxiran-2-ylmethoxy)but-1-enoxy]but-3-enoxymethyl]oxirane is C(=COC=CCCOCC1CO1)CCOCC1CO1.
What is the InChIKey of 2-[4-[4-(oxiran-2-ylmethoxy)but-1-enoxy]but-3-enoxymethyl]oxirane?
The InChIKey is MJJSBEDVIHPRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1(3-7-16-9-13-11-18-13)5-15-6-2-4-8-17-10-14-12-19-14/h1-2,5-6,13-14H,3-4,7-12H2.
What are the key properties of 2-[4-[4-(oxiran-2-ylmethoxy)but-1-enoxy]but-3-enoxymethyl]oxirane?
2-[4-[4-(oxiran-2-ylmethoxy)but-1-enoxy]but-3-enoxymethyl]oxirane has a molecular weight of 270.32 g/mol, XLogP of 1.64, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(oxiran-2-ylmethoxy)but-1-enoxy]but-3-enoxymethyl]oxirane is sourced from PubChem (CID 57179890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).