3-tert-butyl-4H-pyran

C9H14O — CID 167154737

IUPAC3-tert-butyl-4H-pyran
SMILESCC(C)(C)C1=COC=CC1
InChIInChI=1S/C9H14O/c1-9(2,3)8-5-4-6-10-7-8/h4,6-7H,5H2,1-3H3
InChIKeyOFJWXPYLJPZVPY-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.85
Rot. Bonds

About 3-tert-butyl-4H-pyran

3-tert-butyl-4H-pyran (PubChem CID 167154737) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 3-tert-butyl-4H-pyran.

Molecular Properties

Compound Name3-tert-butyl-4H-pyran
PubChem CID167154737
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name3-tert-butyl-4H-pyran
SMILESCC(C)(C)C1=COC=CC1
InChIInChI=1S/C9H14O/c1-9(2,3)8-5-4-6-10-7-8/h4,6-7H,5H2,1-3H3
InChIKeyOFJWXPYLJPZVPY-UHFFFAOYSA-N
XLogP2.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4H-pyran?
The IUPAC name of 3-tert-butyl-4H-pyran (CID 167154737) is 3-tert-butyl-4H-pyran.
What is the SMILES notation for 3-tert-butyl-4H-pyran?
The canonical SMILES for 3-tert-butyl-4H-pyran is CC(C)(C)C1=COC=CC1.
What is the InChIKey of 3-tert-butyl-4H-pyran?
The InChIKey is OFJWXPYLJPZVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-9(2,3)8-5-4-6-10-7-8/h4,6-7H,5H2,1-3H3.
What are the key properties of 3-tert-butyl-4H-pyran?
3-tert-butyl-4H-pyran has a molecular weight of 138.21 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4H-pyran is sourced from PubChem (CID 167154737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).