acetic acid;2,4-dimethylpentan-3-one

C9H18O3 — CID 87250045

IUPACacetic acid;2,4-dimethylpentan-3-one
SMILESCC(=O)O.CC(C)C(=O)C(C)C
InChIInChI=1S/C7H14O.C2H4O2/c1-5(2)7(8)6(3)4;1-2(3)4/h5-6H,1-4H3;1H3,(H,3,4)
InChIKeyZMNXWYXIJAUZIW-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.96
Rot. Bonds2

About acetic acid;2,4-dimethylpentan-3-one

acetic acid;2,4-dimethylpentan-3-one (PubChem CID 87250045) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is acetic acid;2,4-dimethylpentan-3-one.

Molecular Properties

Compound Nameacetic acid;2,4-dimethylpentan-3-one
PubChem CID87250045
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Nameacetic acid;2,4-dimethylpentan-3-one
SMILESCC(=O)O.CC(C)C(=O)C(C)C
InChIInChI=1S/C7H14O.C2H4O2/c1-5(2)7(8)6(3)4;1-2(3)4/h5-6H,1-4H3;1H3,(H,3,4)
InChIKeyZMNXWYXIJAUZIW-UHFFFAOYSA-N
XLogP1.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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acetic acid;1-aminoethanol
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CID 173388753
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Frequently Asked Questions

What is the IUPAC name of acetic acid;2,4-dimethylpentan-3-one?
The IUPAC name of acetic acid;2,4-dimethylpentan-3-one (CID 87250045) is acetic acid;2,4-dimethylpentan-3-one.
What is the SMILES notation for acetic acid;2,4-dimethylpentan-3-one?
The canonical SMILES for acetic acid;2,4-dimethylpentan-3-one is CC(=O)O.CC(C)C(=O)C(C)C.
What is the InChIKey of acetic acid;2,4-dimethylpentan-3-one?
The InChIKey is ZMNXWYXIJAUZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O.C2H4O2/c1-5(2)7(8)6(3)4;1-2(3)4/h5-6H,1-4H3;1H3,(H,3,4).
What are the key properties of acetic acid;2,4-dimethylpentan-3-one?
acetic acid;2,4-dimethylpentan-3-one has a molecular weight of 174.24 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,4-dimethylpentan-3-one is sourced from PubChem (CID 87250045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).