(2-hydroxy-2-methyl-3-oxopent-4-enyl) prop-2-enoate

C9H12O4 — CID 174578379

IUPAC(2-hydroxy-2-methyl-3-oxopent-4-enyl) prop-2-enoate
SMILESC=CC(=O)OCC(C)(O)C(=O)C=C
InChIInChI=1S/C9H12O4/c1-4-7(10)9(3,12)6-13-8(11)5-2/h4-5,12H,1-2,6H2,3H3
InChIKeyXWBFPLDOSNONNC-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.22
Rot. Bonds5

About (2-hydroxy-2-methyl-3-oxopent-4-enyl) prop-2-enoate

(2-hydroxy-2-methyl-3-oxopent-4-enyl) prop-2-enoate (PubChem CID 174578379) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (2-hydroxy-2-methyl-3-oxopent-4-enyl) prop-2-enoate.

Molecular Properties

Compound Name(2-hydroxy-2-methyl-3-oxopent-4-enyl) prop-2-enoate
PubChem CID174578379
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(2-hydroxy-2-methyl-3-oxopent-4-enyl) prop-2-enoate
SMILESC=CC(=O)OCC(C)(O)C(=O)C=C
InChIInChI=1S/C9H12O4/c1-4-7(10)9(3,12)6-13-8(11)5-2/h4-5,12H,1-2,6H2,3H3
InChIKeyXWBFPLDOSNONNC-UHFFFAOYSA-N
XLogP0.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.22
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-oxopent-4-enyl) prop-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

(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate
CID 58173753
hydroxy-(2-hydroxy-2-methyl-3-oxopent-4-enoxy)-oxophosphanium
CID 174761402
boranuide;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 161197836
2,2,3-trihydroxypropyl prop-2-enoate
CID 141124869
2,2-dimethylbutyl prop-2-enoate;methanediol
CID 143956030
2,2,2-tri(prop-2-enoyloxy)ethyl prop-2-enoate
CID 19981602
(2-amino-2-ethylbutyl) prop-2-enoate
CID 57112910
2,2-dimethylpropyl prop-2-enoate;2-methylprop-2-enoic acid
CID 158445873
(2-isocyanato-2-methylpropyl) prop-2-enoate
CID 87301919
(2-tert-butyl-2,4,4-trimethylpentyl) prop-2-enoate
CID 88560431
(2-dimethylsilyloxy-2-methylpropyl) prop-2-enoate
CID 123610897

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methyl-3-oxopent-4-enyl) prop-2-enoate?
The IUPAC name of (2-hydroxy-2-methyl-3-oxopent-4-enyl) prop-2-enoate (CID 174578379) is (2-hydroxy-2-methyl-3-oxopent-4-enyl) prop-2-enoate.
What is the SMILES notation for (2-hydroxy-2-methyl-3-oxopent-4-enyl) prop-2-enoate?
The canonical SMILES for (2-hydroxy-2-methyl-3-oxopent-4-enyl) prop-2-enoate is C=CC(=O)OCC(C)(O)C(=O)C=C.
What is the InChIKey of (2-hydroxy-2-methyl-3-oxopent-4-enyl) prop-2-enoate?
The InChIKey is XWBFPLDOSNONNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-7(10)9(3,12)6-13-8(11)5-2/h4-5,12H,1-2,6H2,3H3.
What are the key properties of (2-hydroxy-2-methyl-3-oxopent-4-enyl) prop-2-enoate?
(2-hydroxy-2-methyl-3-oxopent-4-enyl) prop-2-enoate has a molecular weight of 184.19 g/mol, XLogP of 0.22, 5 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-oxopent-4-enyl) prop-2-enoate is sourced from PubChem (CID 174578379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).