4-tert-butyloxan-3-one

C9H16O2 — CID 20750368

IUPAC4-tert-butyloxan-3-one
SMILESCC(C)(C)C1CCOCC1=O
InChIInChI=1S/C9H16O2/c1-9(2,3)7-4-5-11-6-8(7)10/h7H,4-6H2,1-3H3
InChIKeyCMVVPXBYFCCAAX-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.64
Rot. Bonds

About 4-tert-butyloxan-3-one

4-tert-butyloxan-3-one (PubChem CID 20750368) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 4-tert-butyloxan-3-one.

Molecular Properties

Compound Name4-tert-butyloxan-3-one
PubChem CID20750368
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name4-tert-butyloxan-3-one
SMILESCC(C)(C)C1CCOCC1=O
InChIInChI=1S/C9H16O2/c1-9(2,3)7-4-5-11-6-8(7)10/h7H,4-6H2,1-3H3
InChIKeyCMVVPXBYFCCAAX-UHFFFAOYSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyloxan-3-one?
The IUPAC name of 4-tert-butyloxan-3-one (CID 20750368) is 4-tert-butyloxan-3-one.
What is the SMILES notation for 4-tert-butyloxan-3-one?
The canonical SMILES for 4-tert-butyloxan-3-one is CC(C)(C)C1CCOCC1=O.
What is the InChIKey of 4-tert-butyloxan-3-one?
The InChIKey is CMVVPXBYFCCAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-9(2,3)7-4-5-11-6-8(7)10/h7H,4-6H2,1-3H3.
What are the key properties of 4-tert-butyloxan-3-one?
4-tert-butyloxan-3-one has a molecular weight of 156.22 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyloxan-3-one is sourced from PubChem (CID 20750368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).