4-hydroxybutan-2-one;3-methoxypropanoic acid

C8H16O5 — CID 162245301

IUPAC4-hydroxybutan-2-one;3-methoxypropanoic acid
SMILESCC(=O)CCO.COCCC(=O)O
InChIInChI=1S/C4H8O3.C4H8O2/c1-7-3-2-4(5)6;1-4(6)2-3-5/h2-3H2,1H3,(H,5,6);5H,2-3H2,1H3
InChIKeyZXGGYEHUIJNIDQ-UHFFFAOYSA-N
MW192.21 g/mol
LogP0.07
Rot. Bonds5

About 4-hydroxybutan-2-one;3-methoxypropanoic acid

4-hydroxybutan-2-one;3-methoxypropanoic acid (PubChem CID 162245301) has the molecular formula C8H16O5 and a molecular weight of 192.21 g/mol. Its IUPAC name is 4-hydroxybutan-2-one;3-methoxypropanoic acid.

Molecular Properties

Compound Name4-hydroxybutan-2-one;3-methoxypropanoic acid
PubChem CID162245301
Molecular FormulaC8H16O5
Molecular Weight192.21 g/mol
Exact Mass192.10
IUPAC Name4-hydroxybutan-2-one;3-methoxypropanoic acid
SMILESCC(=O)CCO.COCCC(=O)O
InChIInChI=1S/C4H8O3.C4H8O2/c1-7-3-2-4(5)6;1-4(6)2-3-5/h2-3H2,1H3,(H,5,6);5H,2-3H2,1H3
InChIKeyZXGGYEHUIJNIDQ-UHFFFAOYSA-N
XLogP0.07
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxypropanoic acid;yttrium
CID 87432975
4-hydroxybutan-2-one;titanium
CID 174617522
4-hydroxybutan-2-one;yttrium
CID 176852121
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 71310695
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 91757835
butanedioic acid;butane-1,4-diol;4-methoxybutyl 4-oxopentanoate
CID 159514467
bis(1-hydroxypropan-2-one);2-methoxyethanol
CID 88639054
hexan-2-one;2-methoxyethanol
CID 158133089
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butan-2-one
CID 71329199
acetic acid;3-methoxypropan-1-ol
CID 71363248
butane-1,4-diol;bis(4-oxopentanoic acid)
CID 87560661
4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 153276611

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutan-2-one;3-methoxypropanoic acid?
The IUPAC name of 4-hydroxybutan-2-one;3-methoxypropanoic acid (CID 162245301) is 4-hydroxybutan-2-one;3-methoxypropanoic acid.
What is the SMILES notation for 4-hydroxybutan-2-one;3-methoxypropanoic acid?
The canonical SMILES for 4-hydroxybutan-2-one;3-methoxypropanoic acid is CC(=O)CCO.COCCC(=O)O.
What is the InChIKey of 4-hydroxybutan-2-one;3-methoxypropanoic acid?
The InChIKey is ZXGGYEHUIJNIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3.C4H8O2/c1-7-3-2-4(5)6;1-4(6)2-3-5/h2-3H2,1H3,(H,5,6);5H,2-3H2,1H3.
What are the key properties of 4-hydroxybutan-2-one;3-methoxypropanoic acid?
4-hydroxybutan-2-one;3-methoxypropanoic acid has a molecular weight of 192.21 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutan-2-one;3-methoxypropanoic acid is sourced from PubChem (CID 162245301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).