2-[butoxy(oxiran-2-yl)methyl]oxirane

C9H16O3 — CID 146313335

IUPAC2-[butoxy(oxiran-2-yl)methyl]oxirane
SMILESCCCCOC(C1CO1)C1CO1
InChIInChI=1S/C9H16O3/c1-2-3-4-10-9(7-5-11-7)8-6-12-8/h7-9H,2-6H2,1H3
InChIKeySRLVHRXJIHXOSQ-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.97
Rot. Bonds6

About 2-[butoxy(oxiran-2-yl)methyl]oxirane

2-[butoxy(oxiran-2-yl)methyl]oxirane (PubChem CID 146313335) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-[butoxy(oxiran-2-yl)methyl]oxirane.

Molecular Properties

Compound Name2-[butoxy(oxiran-2-yl)methyl]oxirane
PubChem CID146313335
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-[butoxy(oxiran-2-yl)methyl]oxirane
SMILESCCCCOC(C1CO1)C1CO1
InChIInChI=1S/C9H16O3/c1-2-3-4-10-9(7-5-11-7)8-6-12-8/h7-9H,2-6H2,1H3
InChIKeySRLVHRXJIHXOSQ-UHFFFAOYSA-N
XLogP0.97
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.97
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-[butoxy(oxiran-2-yl)methyl]oxirane?
The IUPAC name of 2-[butoxy(oxiran-2-yl)methyl]oxirane (CID 146313335) is 2-[butoxy(oxiran-2-yl)methyl]oxirane.
What is the SMILES notation for 2-[butoxy(oxiran-2-yl)methyl]oxirane?
The canonical SMILES for 2-[butoxy(oxiran-2-yl)methyl]oxirane is CCCCOC(C1CO1)C1CO1.
What is the InChIKey of 2-[butoxy(oxiran-2-yl)methyl]oxirane?
The InChIKey is SRLVHRXJIHXOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-2-3-4-10-9(7-5-11-7)8-6-12-8/h7-9H,2-6H2,1H3.
What are the key properties of 2-[butoxy(oxiran-2-yl)methyl]oxirane?
2-[butoxy(oxiran-2-yl)methyl]oxirane has a molecular weight of 172.22 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butoxy(oxiran-2-yl)methyl]oxirane is sourced from PubChem (CID 146313335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).