1-propan-2-yloxypropan-2-one

C6H12O2 — CID 536431

IUPAC1-propan-2-yloxypropan-2-one
SMILESCC(=O)COC(C)C
InChIInChI=1S/C6H12O2/c1-5(2)8-4-6(3)7/h5H,4H2,1-3H3
InChIKeySICINPWJIHTHON-UHFFFAOYSA-N
MW116.16 g/mol
LogP1.00
Rot. Bonds3

About 1-propan-2-yloxypropan-2-one

1-propan-2-yloxypropan-2-one (PubChem CID 536431) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 1-propan-2-yloxypropan-2-one.

Molecular Properties

Compound Name1-propan-2-yloxypropan-2-one
PubChem CID536431
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name1-propan-2-yloxypropan-2-one
SMILESCC(=O)COC(C)C
InChIInChI=1S/C6H12O2/c1-5(2)8-4-6(3)7/h5H,4H2,1-3H3
InChIKeySICINPWJIHTHON-UHFFFAOYSA-N
XLogP1.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-propan-2-yloxypropan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yloxypropan-2-one?
The IUPAC name of 1-propan-2-yloxypropan-2-one (CID 536431) is 1-propan-2-yloxypropan-2-one.
What is the SMILES notation for 1-propan-2-yloxypropan-2-one?
The canonical SMILES for 1-propan-2-yloxypropan-2-one is CC(=O)COC(C)C.
What is the InChIKey of 1-propan-2-yloxypropan-2-one?
The InChIKey is SICINPWJIHTHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-5(2)8-4-6(3)7/h5H,4H2,1-3H3.
What are the key properties of 1-propan-2-yloxypropan-2-one?
1-propan-2-yloxypropan-2-one has a molecular weight of 116.16 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxypropan-2-one is sourced from PubChem (CID 536431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).