(2-hydroxy-2-methyl-3-oxobutyl) 2-methylprop-2-enoate

C9H14O4 — CID 71410541

IUPAC(2-hydroxy-2-methyl-3-oxobutyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(O)C(C)=O
InChIInChI=1S/C9H14O4/c1-6(2)8(11)13-5-9(4,12)7(3)10/h12H,1,5H2,2-4H3
InChIKeyNFNXUHHOCPTCOZ-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.45
Rot. Bonds4

About (2-hydroxy-2-methyl-3-oxobutyl) 2-methylprop-2-enoate

(2-hydroxy-2-methyl-3-oxobutyl) 2-methylprop-2-enoate (PubChem CID 71410541) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (2-hydroxy-2-methyl-3-oxobutyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-hydroxy-2-methyl-3-oxobutyl) 2-methylprop-2-enoate
PubChem CID71410541
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(2-hydroxy-2-methyl-3-oxobutyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(O)C(C)=O
InChIInChI=1S/C9H14O4/c1-6(2)8(11)13-5-9(4,12)7(3)10/h12H,1,5H2,2-4H3
InChIKeyNFNXUHHOCPTCOZ-UHFFFAOYSA-N
XLogP0.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2-hydroxy-2-methyl-3-oxobutyl) 2-methylprop-2-enoate 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

[(2S)-2-hydroxy-2-methyl-3-oxobutyl] 2-methylprop-2-enoate
CID 162971419
2-Hydroxy-3-(2-methylprop-2-enoyloxy)propanoic acid
CID 11708142
2,3-Dihydroxypropanoyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 18615279
2,3-Dihydroxypropanoyl 2-methylprop-2-enoate
CID 18615280
Methyl 3-hydroxy-2-methyl-2-(2-methylprop-2-enoyloxy)propanoate
CID 19426612
2-(2-Methylprop-2-enoyloxy)butanoic acid
CID 20574624
(4-Hydroxy-3-oxobutyl) 2-methylprop-2-enoate
CID 20596749
(2,4-Dihydroxy-3-oxobutyl) 2-methylprop-2-enoate
CID 20744663
2-[3-(2-Methylprop-2-enoyloxy)propanoyloxy]propanoic acid
CID 21390038
(1-Hydroxy-3-oxobutan-2-yl) 2-methylprop-2-enoate
CID 21571630
2-Ethyl-2-(2-methylprop-2-enoyloxy)-3-oxobutanoic acid
CID 22340946
2-Methyl-2,3-bis(2-methylprop-2-enoyloxy)propanoic acid
CID 22476728

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methyl-3-oxobutyl) 2-methylprop-2-enoate?
The IUPAC name of (2-hydroxy-2-methyl-3-oxobutyl) 2-methylprop-2-enoate (CID 71410541) is (2-hydroxy-2-methyl-3-oxobutyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-hydroxy-2-methyl-3-oxobutyl) 2-methylprop-2-enoate?
The canonical SMILES for (2-hydroxy-2-methyl-3-oxobutyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)(O)C(C)=O.
What is the InChIKey of (2-hydroxy-2-methyl-3-oxobutyl) 2-methylprop-2-enoate?
The InChIKey is NFNXUHHOCPTCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-6(2)8(11)13-5-9(4,12)7(3)10/h12H,1,5H2,2-4H3.
What are the key properties of (2-hydroxy-2-methyl-3-oxobutyl) 2-methylprop-2-enoate?
(2-hydroxy-2-methyl-3-oxobutyl) 2-methylprop-2-enoate has a molecular weight of 186.21 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-methyl-3-oxobutyl) 2-methylprop-2-enoate is sourced from PubChem (CID 71410541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).