pentan-2-one;propanoic acid

C8H16O3 — CID 162011313

IUPACpentan-2-one;propanoic acid
SMILESCCC(=O)O.CCCC(C)=O
InChIInChI=1S/C5H10O.C3H6O2/c1-3-4-5(2)6;1-2-3(4)5/h3-4H2,1-2H3;2H2,1H3,(H,4,5)
InChIKeyYTMZWTNHZXTOHS-UHFFFAOYSA-N
MW160.21 g/mol
LogP1.86
Rot. Bonds3

About pentan-2-one;propanoic acid

pentan-2-one;propanoic acid (PubChem CID 162011313) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is pentan-2-one;propanoic acid.

Molecular Properties

Compound Namepentan-2-one;propanoic acid
PubChem CID162011313
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Namepentan-2-one;propanoic acid
SMILESCCC(=O)O.CCCC(C)=O
InChIInChI=1S/C5H10O.C3H6O2/c1-3-4-5(2)6;1-2-3(4)5/h3-4H2,1-2H3;2H2,1H3,(H,4,5)
InChIKeyYTMZWTNHZXTOHS-UHFFFAOYSA-N
XLogP1.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tris(butan-2-one);tris(pentan-2-one)
CID 157203121
palladium;pentan-2-one
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pentan-2-one;zinc
CID 88629307
CID 171375174
CID 171375174
CID 158726547
CID 158726547
butane-2,3-dione;pentan-2-one
CID 160941626
heptan-2-one;propanoic acid
CID 159366573
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CID 87275354
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CID 159816457
acetic acid;butanoic acid
CID 158263120
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Frequently Asked Questions

What is the IUPAC name of pentan-2-one;propanoic acid?
The IUPAC name of pentan-2-one;propanoic acid (CID 162011313) is pentan-2-one;propanoic acid.
What is the SMILES notation for pentan-2-one;propanoic acid?
The canonical SMILES for pentan-2-one;propanoic acid is CCC(=O)O.CCCC(C)=O.
What is the InChIKey of pentan-2-one;propanoic acid?
The InChIKey is YTMZWTNHZXTOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O.C3H6O2/c1-3-4-5(2)6;1-2-3(4)5/h3-4H2,1-2H3;2H2,1H3,(H,4,5).
What are the key properties of pentan-2-one;propanoic acid?
pentan-2-one;propanoic acid has a molecular weight of 160.21 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-one;propanoic acid is sourced from PubChem (CID 162011313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).