[(2S)-2-hydroxy-2-methyl-3-oxobutyl] 2-methylprop-2-enoate

C9H14O4 — CID 162971419

IUPAC[(2S)-2-hydroxy-2-methyl-3-oxobutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC[C@](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/t9-/m0/s1
InChIKeyNFNXUHHOCPTCOZ-VIFPVBQESA-N
MW186.21 g/mol
LogP0.45
Rot. Bonds4

About [(2S)-2-hydroxy-2-methyl-3-oxobutyl] 2-methylprop-2-enoate

[(2S)-2-hydroxy-2-methyl-3-oxobutyl] 2-methylprop-2-enoate (PubChem CID 162971419) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-methyl-3-oxobutyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-2-methyl-3-oxobutyl] 2-methylprop-2-enoate
PubChem CID162971419
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name[(2S)-2-hydroxy-2-methyl-3-oxobutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC[C@](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/t9-/m0/s1
InChIKeyNFNXUHHOCPTCOZ-VIFPVBQESA-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 [(2S)-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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-2-methyl-3-oxobutyl] 2-methylprop-2-enoate?
The IUPAC name of [(2S)-2-hydroxy-2-methyl-3-oxobutyl] 2-methylprop-2-enoate (CID 162971419) is [(2S)-2-hydroxy-2-methyl-3-oxobutyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(2S)-2-hydroxy-2-methyl-3-oxobutyl] 2-methylprop-2-enoate?
The canonical SMILES for [(2S)-2-hydroxy-2-methyl-3-oxobutyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC[C@](C)(O)C(C)=O.
What is the InChIKey of [(2S)-2-hydroxy-2-methyl-3-oxobutyl] 2-methylprop-2-enoate?
The InChIKey is NFNXUHHOCPTCOZ-VIFPVBQESA-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/t9-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-2-methyl-3-oxobutyl] 2-methylprop-2-enoate?
[(2S)-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 [(2S)-2-hydroxy-2-methyl-3-oxobutyl] 2-methylprop-2-enoate is sourced from PubChem (CID 162971419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).