2-[4-(oxiran-2-ylmethoxy)buta-1,3-dienoxymethyl]oxirane

C10H14O4 — CID 139902968

IUPAC2-[4-(oxiran-2-ylmethoxy)buta-1,3-dienoxymethyl]oxirane
SMILESC(C=COCC1CO1)=COCC1CO1
InChIInChI=1S/C10H14O4/c1(3-11-5-9-7-13-9)2-4-12-6-10-8-14-10/h1-4,9-10H,5-8H2
InChIKeyZZQZRZQLAWFPAG-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.84
Rot. Bonds7

About 2-[4-(oxiran-2-ylmethoxy)buta-1,3-dienoxymethyl]oxirane

2-[4-(oxiran-2-ylmethoxy)buta-1,3-dienoxymethyl]oxirane (PubChem CID 139902968) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-[4-(oxiran-2-ylmethoxy)buta-1,3-dienoxymethyl]oxirane.

Molecular Properties

Compound Name2-[4-(oxiran-2-ylmethoxy)buta-1,3-dienoxymethyl]oxirane
PubChem CID139902968
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-[4-(oxiran-2-ylmethoxy)buta-1,3-dienoxymethyl]oxirane
SMILESC(C=COCC1CO1)=COCC1CO1
InChIInChI=1S/C10H14O4/c1(3-11-5-9-7-13-9)2-4-12-6-10-8-14-10/h1-4,9-10H,5-8H2
InChIKeyZZQZRZQLAWFPAG-UHFFFAOYSA-N
XLogP0.84
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-(oxiran-2-ylmethoxy)buta-1,3-dienoxymethyl]oxirane?
The IUPAC name of 2-[4-(oxiran-2-ylmethoxy)buta-1,3-dienoxymethyl]oxirane (CID 139902968) is 2-[4-(oxiran-2-ylmethoxy)buta-1,3-dienoxymethyl]oxirane.
What is the SMILES notation for 2-[4-(oxiran-2-ylmethoxy)buta-1,3-dienoxymethyl]oxirane?
The canonical SMILES for 2-[4-(oxiran-2-ylmethoxy)buta-1,3-dienoxymethyl]oxirane is C(C=COCC1CO1)=COCC1CO1.
What is the InChIKey of 2-[4-(oxiran-2-ylmethoxy)buta-1,3-dienoxymethyl]oxirane?
The InChIKey is ZZQZRZQLAWFPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1(3-11-5-9-7-13-9)2-4-12-6-10-8-14-10/h1-4,9-10H,5-8H2.
What are the key properties of 2-[4-(oxiran-2-ylmethoxy)buta-1,3-dienoxymethyl]oxirane?
2-[4-(oxiran-2-ylmethoxy)buta-1,3-dienoxymethyl]oxirane has a molecular weight of 198.22 g/mol, XLogP of 0.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxiran-2-ylmethoxy)buta-1,3-dienoxymethyl]oxirane is sourced from PubChem (CID 139902968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).