butane-2,3-dione;butan-2-one

C8H14O3 — CID 158086231

IUPACbutane-2,3-dione;butan-2-one
SMILESCC(=O)C(C)=O.CCC(C)=O
InChIInChI=1S/C4H6O2.C4H8O/c1-3(5)4(2)6;1-3-4(2)5/h1-2H3;3H2,1-2H3
InChIKeyFNNYUPVEMMUMOH-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.15
Rot. Bonds2

About butane-2,3-dione;butan-2-one

butane-2,3-dione;butan-2-one (PubChem CID 158086231) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is butane-2,3-dione;butan-2-one.

Molecular Properties

Compound Namebutane-2,3-dione;butan-2-one
PubChem CID158086231
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namebutane-2,3-dione;butan-2-one
SMILESCC(=O)C(C)=O.CCC(C)=O
InChIInChI=1S/C4H6O2.C4H8O/c1-3(5)4(2)6;1-3-4(2)5/h1-2H3;3H2,1-2H3
InChIKeyFNNYUPVEMMUMOH-UHFFFAOYSA-N
XLogP1.15
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

bis(butan-2-one);methane
CID 160665705
butan-2-one;ethane
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butan-2-one;methane;propan-2-one
CID 159882043
butan-2-one;methanol;hydrate
CID 18949731
butan-2-one;oxotin
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acetylene;butan-2-one
CID 145415849
butan-2-one;methane;propan-2-one
CID 157260382
butan-2-one;ethane;propane
CID 169173049
butan-2-one;ethane;methanamine
CID 172563476
butan-2-one;bis(2,2-dimethylpropane)
CID 162008029
boric acid;butan-2-one
CID 88852757
butan-2-one;ethanamine
CID 160998240

Frequently Asked Questions

What is the IUPAC name of butane-2,3-dione;butan-2-one?
The IUPAC name of butane-2,3-dione;butan-2-one (CID 158086231) is butane-2,3-dione;butan-2-one.
What is the SMILES notation for butane-2,3-dione;butan-2-one?
The canonical SMILES for butane-2,3-dione;butan-2-one is CC(=O)C(C)=O.CCC(C)=O.
What is the InChIKey of butane-2,3-dione;butan-2-one?
The InChIKey is FNNYUPVEMMUMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C4H8O/c1-3(5)4(2)6;1-3-4(2)5/h1-2H3;3H2,1-2H3.
What are the key properties of butane-2,3-dione;butan-2-one?
butane-2,3-dione;butan-2-one has a molecular weight of 158.20 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2,3-dione;butan-2-one is sourced from PubChem (CID 158086231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).