ethyl acetate;4-hydroxy-4-methylpentan-2-one

C10H20O4 — CID 121334075

IUPACethyl acetate;4-hydroxy-4-methylpentan-2-one
SMILESCC(=O)CC(C)(C)O.CCOC(C)=O
InChIInChI=1S/C6H12O2.C4H8O2/c1-5(7)4-6(2,3)8;1-3-6-4(2)5/h8H,4H2,1-3H3;3H2,1-2H3
InChIKeyMOARWRHGGZUCJI-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.31
Rot. Bonds3

About ethyl acetate;4-hydroxy-4-methylpentan-2-one

ethyl acetate;4-hydroxy-4-methylpentan-2-one (PubChem CID 121334075) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is ethyl acetate;4-hydroxy-4-methylpentan-2-one.

Molecular Properties

Compound Nameethyl acetate;4-hydroxy-4-methylpentan-2-one
PubChem CID121334075
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Nameethyl acetate;4-hydroxy-4-methylpentan-2-one
SMILESCC(=O)CC(C)(C)O.CCOC(C)=O
InChIInChI=1S/C6H12O2.C4H8O2/c1-5(7)4-6(2,3)8;1-3-6-4(2)5/h8H,4H2,1-3H3;3H2,1-2H3
InChIKeyMOARWRHGGZUCJI-UHFFFAOYSA-N
XLogP1.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl acetate;4-hydroxy-4-methylpentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-4-methylpentan-2-one
CID 87257073
4-hydroxy-4-methylpentan-2-one;methoxymethane
CID 87184803
bis(butan-2-one);ethyl acetate
CID 162133586
sodium;4-hydroxy-4-methylpentan-2-one;chloride
CID 174855512
ethyl acetate;trihydrochloride
CID 141039771
ethyl acetate;methanol
CID 173029748
ethyl acetate;methanol
CID 173278723
ethyl acetate;dihydrochloride
CID 21477582
ethyl acetate;octacontahydrate
CID 173077486
ethyl acetate;pentacontahydrate
CID 173010597
ethyl acetate;λ2-plumbane
CID 173068495
ethyl acetate;hydroiodide
CID 159926796

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;4-hydroxy-4-methylpentan-2-one?
The IUPAC name of ethyl acetate;4-hydroxy-4-methylpentan-2-one (CID 121334075) is ethyl acetate;4-hydroxy-4-methylpentan-2-one.
What is the SMILES notation for ethyl acetate;4-hydroxy-4-methylpentan-2-one?
The canonical SMILES for ethyl acetate;4-hydroxy-4-methylpentan-2-one is CC(=O)CC(C)(C)O.CCOC(C)=O.
What is the InChIKey of ethyl acetate;4-hydroxy-4-methylpentan-2-one?
The InChIKey is MOARWRHGGZUCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C4H8O2/c1-5(7)4-6(2,3)8;1-3-6-4(2)5/h8H,4H2,1-3H3;3H2,1-2H3.
What are the key properties of ethyl acetate;4-hydroxy-4-methylpentan-2-one?
ethyl acetate;4-hydroxy-4-methylpentan-2-one has a molecular weight of 204.27 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;4-hydroxy-4-methylpentan-2-one is sourced from PubChem (CID 121334075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).