ethyl 3-oxobutanoate;propan-2-ol

C9H18O4 — CID 22062382

IUPACethyl 3-oxobutanoate;propan-2-ol
SMILESCC(C)O.CCOC(=O)CC(C)=O
InChIInChI=1S/C6H10O3.C3H8O/c1-3-9-6(8)4-5(2)7;1-3(2)4/h3-4H2,1-2H3;3-4H,1-2H3
InChIKeyZJCRTOGHIZCYDA-UHFFFAOYSA-N
MW190.24 g/mol
LogP0.92
Rot. Bonds3

About ethyl 3-oxobutanoate;propan-2-ol

ethyl 3-oxobutanoate;propan-2-ol (PubChem CID 22062382) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is ethyl 3-oxobutanoate;propan-2-ol.

Molecular Properties

Compound Nameethyl 3-oxobutanoate;propan-2-ol
PubChem CID22062382
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Nameethyl 3-oxobutanoate;propan-2-ol
SMILESCC(C)O.CCOC(=O)CC(C)=O
InChIInChI=1S/C6H10O3.C3H8O/c1-3-9-6(8)4-5(2)7;1-3(2)4/h3-4H2,1-2H3;3-4H,1-2H3
InChIKeyZJCRTOGHIZCYDA-UHFFFAOYSA-N
XLogP0.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-oxobutanoate;bis(propan-2-ol);titanium
CID 175003512
bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium
CID 173023205
bis(ethyl 3-oxobutanoate);methane
CID 161351489
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
cobalt;ethyl 3-oxobutanoate
CID 87182205
Tris(ethylacetoacetato)aluminium
CID 6333145
silver ethyl 3-oxobutanoate
CID 158624543
ethyl 3-oxobutanoate;tetrakis(propan-2-olate);titanium(4+)
CID 175169756
ethyl 3-oxobutanoate;molecular nitrogen
CID 174817830
(2S,3R)-butane-1,2,3,4-tetrol;ethyl 3-oxobutanoate
CID 87566945
benzene;ethyl 3-oxobutanoate
CID 142838221

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxobutanoate;propan-2-ol?
The IUPAC name of ethyl 3-oxobutanoate;propan-2-ol (CID 22062382) is ethyl 3-oxobutanoate;propan-2-ol.
What is the SMILES notation for ethyl 3-oxobutanoate;propan-2-ol?
The canonical SMILES for ethyl 3-oxobutanoate;propan-2-ol is CC(C)O.CCOC(=O)CC(C)=O.
What is the InChIKey of ethyl 3-oxobutanoate;propan-2-ol?
The InChIKey is ZJCRTOGHIZCYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.C3H8O/c1-3-9-6(8)4-5(2)7;1-3(2)4/h3-4H2,1-2H3;3-4H,1-2H3.
What are the key properties of ethyl 3-oxobutanoate;propan-2-ol?
ethyl 3-oxobutanoate;propan-2-ol has a molecular weight of 190.24 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxobutanoate;propan-2-ol is sourced from PubChem (CID 22062382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).