2-[2,2-bis(oxiran-2-ylmethyl)butyl]oxirane

C12H20O3 — CID 140676181

IUPAC2-[2,2-bis(oxiran-2-ylmethyl)butyl]oxirane
SMILESCCC(CC1CO1)(CC1CO1)CC1CO1
InChIInChI=1S/C12H20O3/c1-2-12(3-9-6-13-9,4-10-7-14-10)5-11-8-15-11/h9-11H,2-8H2,1H3
InChIKeyMJXXAMBJYVRWQG-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.75
Rot. Bonds7

About 2-[2,2-bis(oxiran-2-ylmethyl)butyl]oxirane

2-[2,2-bis(oxiran-2-ylmethyl)butyl]oxirane (PubChem CID 140676181) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-[2,2-bis(oxiran-2-ylmethyl)butyl]oxirane.

Molecular Properties

Compound Name2-[2,2-bis(oxiran-2-ylmethyl)butyl]oxirane
PubChem CID140676181
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-[2,2-bis(oxiran-2-ylmethyl)butyl]oxirane
SMILESCCC(CC1CO1)(CC1CO1)CC1CO1
InChIInChI=1S/C12H20O3/c1-2-12(3-9-6-13-9,4-10-7-14-10)5-11-8-15-11/h9-11H,2-8H2,1H3
InChIKeyMJXXAMBJYVRWQG-UHFFFAOYSA-N
XLogP1.75
TPSA37.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(oxiran-2-ylmethyl)butyl]oxirane?
The IUPAC name of 2-[2,2-bis(oxiran-2-ylmethyl)butyl]oxirane (CID 140676181) is 2-[2,2-bis(oxiran-2-ylmethyl)butyl]oxirane.
What is the SMILES notation for 2-[2,2-bis(oxiran-2-ylmethyl)butyl]oxirane?
The canonical SMILES for 2-[2,2-bis(oxiran-2-ylmethyl)butyl]oxirane is CCC(CC1CO1)(CC1CO1)CC1CO1.
What is the InChIKey of 2-[2,2-bis(oxiran-2-ylmethyl)butyl]oxirane?
The InChIKey is MJXXAMBJYVRWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-2-12(3-9-6-13-9,4-10-7-14-10)5-11-8-15-11/h9-11H,2-8H2,1H3.
What are the key properties of 2-[2,2-bis(oxiran-2-ylmethyl)butyl]oxirane?
2-[2,2-bis(oxiran-2-ylmethyl)butyl]oxirane has a molecular weight of 212.29 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(oxiran-2-ylmethyl)butyl]oxirane is sourced from PubChem (CID 140676181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).