3-butyloxiran-2-ol;2-methyloxirane

C9H18O3 — CID 18471520

IUPAC3-butyloxiran-2-ol;2-methyloxirane
SMILESCC1CO1.CCCCC1OC1O
InChIInChI=1S/C6H12O2.C3H6O/c1-2-3-4-5-6(7)8-5;1-3-2-4-3/h5-7H,2-4H2,1H3;3H,2H2,1H3
InChIKeyKGYSAXFIRMSUCZ-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.30
Rot. Bonds3

About 3-butyloxiran-2-ol;2-methyloxirane

3-butyloxiran-2-ol;2-methyloxirane (PubChem CID 18471520) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-butyloxiran-2-ol;2-methyloxirane.

Molecular Properties

Compound Name3-butyloxiran-2-ol;2-methyloxirane
PubChem CID18471520
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name3-butyloxiran-2-ol;2-methyloxirane
SMILESCC1CO1.CCCCC1OC1O
InChIInChI=1S/C6H12O2.C3H6O/c1-2-3-4-5-6(7)8-5;1-3-2-4-3/h5-7H,2-4H2,1H3;3H,2H2,1H3
InChIKeyKGYSAXFIRMSUCZ-UHFFFAOYSA-N
XLogP1.30
TPSA45.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.30
H-Bond Donors ≤ 51
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 3-butyloxiran-2-ol;2-methyloxirane?
The IUPAC name of 3-butyloxiran-2-ol;2-methyloxirane (CID 18471520) is 3-butyloxiran-2-ol;2-methyloxirane.
What is the SMILES notation for 3-butyloxiran-2-ol;2-methyloxirane?
The canonical SMILES for 3-butyloxiran-2-ol;2-methyloxirane is CC1CO1.CCCCC1OC1O.
What is the InChIKey of 3-butyloxiran-2-ol;2-methyloxirane?
The InChIKey is KGYSAXFIRMSUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C3H6O/c1-2-3-4-5-6(7)8-5;1-3-2-4-3/h5-7H,2-4H2,1H3;3H,2H2,1H3.
What are the key properties of 3-butyloxiran-2-ol;2-methyloxirane?
3-butyloxiran-2-ol;2-methyloxirane has a molecular weight of 174.24 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyloxiran-2-ol;2-methyloxirane is sourced from PubChem (CID 18471520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).