butane-2,3-dione;ethyl butanoate

C10H18O4 — CID 158568600

IUPACbutane-2,3-dione;ethyl butanoate
SMILESCC(=O)C(C)=O.CCCC(=O)OCC
InChIInChI=1S/C6H12O2.C4H6O2/c1-3-5-6(7)8-4-2;1-3(5)4(2)6/h3-5H2,1-2H3;1-2H3
InChIKeyHRUJMBHKXMNBKL-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.51
Rot. Bonds4

About butane-2,3-dione;ethyl butanoate

butane-2,3-dione;ethyl butanoate (PubChem CID 158568600) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is butane-2,3-dione;ethyl butanoate.

Molecular Properties

Compound Namebutane-2,3-dione;ethyl butanoate
PubChem CID158568600
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namebutane-2,3-dione;ethyl butanoate
SMILESCC(=O)C(C)=O.CCCC(=O)OCC
InChIInChI=1S/C6H12O2.C4H6O2/c1-3-5-6(7)8-4-2;1-3(5)4(2)6/h3-5H2,1-2H3;1-2H3
InChIKeyHRUJMBHKXMNBKL-UHFFFAOYSA-N
XLogP1.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
ethyl butanoate;ethyl propanoate
CID 159309203
(3-ethoxy-3-oxopropyl) butanoate
CID 86150326
ethyl butanoate;formic acid
CID 160963123
ethyl butanoate;N-ethylethanamine;hydrochloride
CID 175038746
butan-1-ol;ethyl butanoate;methane
CID 159268978
ethenyl acetate;ethyl butanoate
CID 174534174
CID 88807470
CID 88807470
diethyl hexanedioate
CID 160747628
2,3-diacetyloxypropyl acetate;ethyl butanoate
CID 146464285
ethyl butanoate;ethyl decanoate;ethyl dodecanoate;ethyl heptanoate;ethyl hexadecanoate;ethyl hexanoate;ethyl nonanoate;ethyl octanoate;ethyl pentadecanoate;ethyl propanoate;ethyl tetradecanoate;ethyl tridecanoate;ethyl undecanoate
CID 162105702

Frequently Asked Questions

What is the IUPAC name of butane-2,3-dione;ethyl butanoate?
The IUPAC name of butane-2,3-dione;ethyl butanoate (CID 158568600) is butane-2,3-dione;ethyl butanoate.
What is the SMILES notation for butane-2,3-dione;ethyl butanoate?
The canonical SMILES for butane-2,3-dione;ethyl butanoate is CC(=O)C(C)=O.CCCC(=O)OCC.
What is the InChIKey of butane-2,3-dione;ethyl butanoate?
The InChIKey is HRUJMBHKXMNBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C4H6O2/c1-3-5-6(7)8-4-2;1-3(5)4(2)6/h3-5H2,1-2H3;1-2H3.
What are the key properties of butane-2,3-dione;ethyl butanoate?
butane-2,3-dione;ethyl butanoate has a molecular weight of 202.25 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2,3-dione;ethyl butanoate is sourced from PubChem (CID 158568600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).