acetic acid;butanoic acid;propan-2-one

C9H18O5 — CID 88536932

IUPACacetic acid;butanoic acid;propan-2-one
SMILESCC(=O)O.CC(C)=O.CCCC(=O)O
InChIInChI=1S/C4H8O2.C3H6O.C2H4O2/c1-2-3-4(5)6;1-3(2)4;1-2(3)4/h2-3H2,1H3,(H,5,6);1-2H3;1H3,(H,3,4)
InChIKeyGVVPFHCPNHLOML-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.56
Rot. Bonds2

About acetic acid;butanoic acid;propan-2-one

acetic acid;butanoic acid;propan-2-one (PubChem CID 88536932) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is acetic acid;butanoic acid;propan-2-one.

Molecular Properties

Compound Nameacetic acid;butanoic acid;propan-2-one
PubChem CID88536932
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Nameacetic acid;butanoic acid;propan-2-one
SMILESCC(=O)O.CC(C)=O.CCCC(=O)O
InChIInChI=1S/C4H8O2.C3H6O.C2H4O2/c1-2-3-4(5)6;1-3(2)4;1-2(3)4/h2-3H2,1H3,(H,5,6);1-2H3;1H3,(H,3,4)
InChIKeyGVVPFHCPNHLOML-UHFFFAOYSA-N
XLogP1.56
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

acetic acid;butanoic acid
CID 87533224
acetic acid;butanoic acid
CID 158263120
butanoic acid;bis(propan-2-one);zirconium
CID 174504754
acetic acid;butanoic acid;cyclohexane
CID 69297326
CID 87408506
CID 87408506
butanoic acid;copper
CID 57425269
butanoic acid;heptahydrofluoride
CID 172757824
dialuminum;butanoic acid
CID 175897781
butanoic acid;dihydrochloride
CID 173423767
butanoic acid;praseodymium
CID 88777452
azane;butanoic acid
CID 175057491
butanoic acid;zirconium
CID 87090666

Frequently Asked Questions

What is the IUPAC name of acetic acid;butanoic acid;propan-2-one?
The IUPAC name of acetic acid;butanoic acid;propan-2-one (CID 88536932) is acetic acid;butanoic acid;propan-2-one.
What is the SMILES notation for acetic acid;butanoic acid;propan-2-one?
The canonical SMILES for acetic acid;butanoic acid;propan-2-one is CC(=O)O.CC(C)=O.CCCC(=O)O.
What is the InChIKey of acetic acid;butanoic acid;propan-2-one?
The InChIKey is GVVPFHCPNHLOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C3H6O.C2H4O2/c1-2-3-4(5)6;1-3(2)4;1-2(3)4/h2-3H2,1H3,(H,5,6);1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;butanoic acid;propan-2-one?
acetic acid;butanoic acid;propan-2-one has a molecular weight of 206.24 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;butanoic acid;propan-2-one is sourced from PubChem (CID 88536932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).