propan-2-one;propan-2-yl propanoate

C9H18O3 — CID 161266557

IUPACpropan-2-one;propan-2-yl propanoate
SMILESCC(C)=O.CCC(=O)OC(C)C
InChIInChI=1S/C6H12O2.C3H6O/c1-4-6(7)8-5(2)3;1-3(2)4/h5H,4H2,1-3H3;1-2H3
InChIKeyVDGLSFJDSWHJFI-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.94
Rot. Bonds2

About propan-2-one;propan-2-yl propanoate

propan-2-one;propan-2-yl propanoate (PubChem CID 161266557) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is propan-2-one;propan-2-yl propanoate.

Molecular Properties

Compound Namepropan-2-one;propan-2-yl propanoate
PubChem CID161266557
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Namepropan-2-one;propan-2-yl propanoate
SMILESCC(C)=O.CCC(=O)OC(C)C
InChIInChI=1S/C6H12O2.C3H6O/c1-4-6(7)8-5(2)3;1-3(2)4/h5H,4H2,1-3H3;1-2H3
InChIKeyVDGLSFJDSWHJFI-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-propanoyloxybutan-2-yl propanoate
CID 14494224
CID 174827721
CID 174827721
1-(propan-2-ylideneamino)oxyethyl propanoate
CID 88654744
propane;propan-2-yl acetate
CID 23325886
2,4-dimethylpentan-3-yl propanoate;methane
CID 167541618
1-acetyloxypropyl propanoate
CID 141272286
propan-2-yl 2-[methyl(propanoyl)amino]acetate
CID 59695660
1-propanoyloxyethanesulfonic acid
CID 173197571
[(2R)-1,1,1-trichloropropan-2-yl] propanoate
CID 6933249
butan-2-yl propanoate;sulfur dioxide
CID 159892772
[(2R)-5-methylhexan-2-yl] propanoate
CID 10877606
methane;1-propanoyloxyethyl 2-methylpropanoate
CID 161244899

Frequently Asked Questions

What is the IUPAC name of propan-2-one;propan-2-yl propanoate?
The IUPAC name of propan-2-one;propan-2-yl propanoate (CID 161266557) is propan-2-one;propan-2-yl propanoate.
What is the SMILES notation for propan-2-one;propan-2-yl propanoate?
The canonical SMILES for propan-2-one;propan-2-yl propanoate is CC(C)=O.CCC(=O)OC(C)C.
What is the InChIKey of propan-2-one;propan-2-yl propanoate?
The InChIKey is VDGLSFJDSWHJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C3H6O/c1-4-6(7)8-5(2)3;1-3(2)4/h5H,4H2,1-3H3;1-2H3.
What are the key properties of propan-2-one;propan-2-yl propanoate?
propan-2-one;propan-2-yl propanoate has a molecular weight of 174.24 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-one;propan-2-yl propanoate is sourced from PubChem (CID 161266557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).