3-tert-butyl-5-methyloxan-4-one

C10H18O2 — CID 19870783

IUPAC3-tert-butyl-5-methyloxan-4-one
SMILESCC1COCC(C(C)(C)C)C1=O
InChIInChI=1S/C10H18O2/c1-7-5-12-6-8(9(7)11)10(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyMONSAOVTAGNMTR-UHFFFAOYSA-N
MW170.25 g/mol
LogP1.88
Rot. Bonds

About 3-tert-butyl-5-methyloxan-4-one

3-tert-butyl-5-methyloxan-4-one (PubChem CID 19870783) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-tert-butyl-5-methyloxan-4-one.

Molecular Properties

Compound Name3-tert-butyl-5-methyloxan-4-one
PubChem CID19870783
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3-tert-butyl-5-methyloxan-4-one
SMILESCC1COCC(C(C)(C)C)C1=O
InChIInChI=1S/C10H18O2/c1-7-5-12-6-8(9(7)11)10(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyMONSAOVTAGNMTR-UHFFFAOYSA-N
XLogP1.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-methyloxan-4-one?
The IUPAC name of 3-tert-butyl-5-methyloxan-4-one (CID 19870783) is 3-tert-butyl-5-methyloxan-4-one.
What is the SMILES notation for 3-tert-butyl-5-methyloxan-4-one?
The canonical SMILES for 3-tert-butyl-5-methyloxan-4-one is CC1COCC(C(C)(C)C)C1=O.
What is the InChIKey of 3-tert-butyl-5-methyloxan-4-one?
The InChIKey is MONSAOVTAGNMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-7-5-12-6-8(9(7)11)10(2,3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 3-tert-butyl-5-methyloxan-4-one?
3-tert-butyl-5-methyloxan-4-one has a molecular weight of 170.25 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-methyloxan-4-one is sourced from PubChem (CID 19870783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).