1-hydroxypropan-2-one;methane;methyl propanoate

C8H18O4 — CID 162000894

IUPAC1-hydroxypropan-2-one;methane;methyl propanoate
SMILESC.CC(=O)CO.CCC(=O)OC
InChIInChI=1S/C4H8O2.C3H6O2.CH4/c1-3-4(5)6-2;1-3(5)2-4;/h3H2,1-2H3;4H,2H2,1H3;1H4
InChIKeyYSESCXSRGHPETJ-UHFFFAOYSA-N
MW178.23 g/mol
LogP0.77
Rot. Bonds2

About 1-hydroxypropan-2-one;methane;methyl propanoate

1-hydroxypropan-2-one;methane;methyl propanoate (PubChem CID 162000894) has the molecular formula C8H18O4 and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-hydroxypropan-2-one;methane;methyl propanoate.

Molecular Properties

Compound Name1-hydroxypropan-2-one;methane;methyl propanoate
PubChem CID162000894
Molecular FormulaC8H18O4
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Name1-hydroxypropan-2-one;methane;methyl propanoate
SMILESC.CC(=O)CO.CCC(=O)OC
InChIInChI=1S/C4H8O2.C3H6O2.CH4/c1-3-4(5)6-2;1-3(5)2-4;/h3H2,1-2H3;4H,2H2,1H3;1H4
InChIKeyYSESCXSRGHPETJ-UHFFFAOYSA-N
XLogP0.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropan-2-one;methane;methyl propanoate?
The IUPAC name of 1-hydroxypropan-2-one;methane;methyl propanoate (CID 162000894) is 1-hydroxypropan-2-one;methane;methyl propanoate.
What is the SMILES notation for 1-hydroxypropan-2-one;methane;methyl propanoate?
The canonical SMILES for 1-hydroxypropan-2-one;methane;methyl propanoate is C.CC(=O)CO.CCC(=O)OC.
What is the InChIKey of 1-hydroxypropan-2-one;methane;methyl propanoate?
The InChIKey is YSESCXSRGHPETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C3H6O2.CH4/c1-3-4(5)6-2;1-3(5)2-4;/h3H2,1-2H3;4H,2H2,1H3;1H4.
What are the key properties of 1-hydroxypropan-2-one;methane;methyl propanoate?
1-hydroxypropan-2-one;methane;methyl propanoate has a molecular weight of 178.23 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropan-2-one;methane;methyl propanoate is sourced from PubChem (CID 162000894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).