3-tert-butyl-4-methyloxolane

C9H18O — CID 118688492

IUPAC3-tert-butyl-4-methyloxolane
SMILESCC1COCC1C(C)(C)C
InChIInChI=1S/C9H18O/c1-7-5-10-6-8(7)9(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyGILKRQYSRCNRBJ-UHFFFAOYSA-N
MW142.24 g/mol
LogP2.32
Rot. Bonds

About 3-tert-butyl-4-methyloxolane

3-tert-butyl-4-methyloxolane (PubChem CID 118688492) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is 3-tert-butyl-4-methyloxolane.

Molecular Properties

Compound Name3-tert-butyl-4-methyloxolane
PubChem CID118688492
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name3-tert-butyl-4-methyloxolane
SMILESCC1COCC1C(C)(C)C
InChIInChI=1S/C9H18O/c1-7-5-10-6-8(7)9(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyGILKRQYSRCNRBJ-UHFFFAOYSA-N
XLogP2.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-methyloxolane?
The IUPAC name of 3-tert-butyl-4-methyloxolane (CID 118688492) is 3-tert-butyl-4-methyloxolane.
What is the SMILES notation for 3-tert-butyl-4-methyloxolane?
The canonical SMILES for 3-tert-butyl-4-methyloxolane is CC1COCC1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-4-methyloxolane?
The InChIKey is GILKRQYSRCNRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O/c1-7-5-10-6-8(7)9(2,3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 3-tert-butyl-4-methyloxolane?
3-tert-butyl-4-methyloxolane has a molecular weight of 142.24 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-methyloxolane is sourced from PubChem (CID 118688492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).