2-[4-[4-(oxiran-2-yl)butoxy]butyl]oxirane

C12H22O3 — CID 57128505

IUPAC2-[4-[4-(oxiran-2-yl)butoxy]butyl]oxirane
SMILESC(CCC1CO1)COCCCCC1CO1
InChIInChI=1S/C12H22O3/c1(5-11-9-14-11)3-7-13-8-4-2-6-12-10-15-12/h11-12H,1-10H2
InChIKeyYEOKMLMBPZJPAU-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.14
Rot. Bonds10

About 2-[4-[4-(oxiran-2-yl)butoxy]butyl]oxirane

2-[4-[4-(oxiran-2-yl)butoxy]butyl]oxirane (PubChem CID 57128505) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 2-[4-[4-(oxiran-2-yl)butoxy]butyl]oxirane.

Molecular Properties

Compound Name2-[4-[4-(oxiran-2-yl)butoxy]butyl]oxirane
PubChem CID57128505
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name2-[4-[4-(oxiran-2-yl)butoxy]butyl]oxirane
SMILESC(CCC1CO1)COCCCCC1CO1
InChIInChI=1S/C12H22O3/c1(5-11-9-14-11)3-7-13-8-4-2-6-12-10-15-12/h11-12H,1-10H2
InChIKeyYEOKMLMBPZJPAU-UHFFFAOYSA-N
XLogP2.14
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-yl)butoxy]butyl]oxirane?
The IUPAC name of 2-[4-[4-(oxiran-2-yl)butoxy]butyl]oxirane (CID 57128505) is 2-[4-[4-(oxiran-2-yl)butoxy]butyl]oxirane.
What is the SMILES notation for 2-[4-[4-(oxiran-2-yl)butoxy]butyl]oxirane?
The canonical SMILES for 2-[4-[4-(oxiran-2-yl)butoxy]butyl]oxirane is C(CCC1CO1)COCCCCC1CO1.
What is the InChIKey of 2-[4-[4-(oxiran-2-yl)butoxy]butyl]oxirane?
The InChIKey is YEOKMLMBPZJPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1(5-11-9-14-11)3-7-13-8-4-2-6-12-10-15-12/h11-12H,1-10H2.
What are the key properties of 2-[4-[4-(oxiran-2-yl)butoxy]butyl]oxirane?
2-[4-[4-(oxiran-2-yl)butoxy]butyl]oxirane has a molecular weight of 214.30 g/mol, XLogP of 2.14, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(oxiran-2-yl)butoxy]butyl]oxirane is sourced from PubChem (CID 57128505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).