[3-hydroxy-2-methyl-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate

C13H20O5 — CID 19428941

IUPAC[3-hydroxy-2-methyl-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)C(O)COC(=O)C(=C)C
InChIInChI=1S/C13H20O5/c1-8(2)12(15)17-6-10(5)11(14)7-18-13(16)9(3)4/h10-11,14H,1,3,6-7H2,2,4-5H3
InChIKeyJPXRVFQOWSIUQE-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.22
Rot. Bonds7

About [3-hydroxy-2-methyl-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate

[3-hydroxy-2-methyl-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate (PubChem CID 19428941) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is [3-hydroxy-2-methyl-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-hydroxy-2-methyl-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
PubChem CID19428941
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name[3-hydroxy-2-methyl-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)C(O)COC(=O)C(=C)C
InChIInChI=1S/C13H20O5/c1-8(2)12(15)17-6-10(5)11(14)7-18-13(16)9(3)4/h10-11,14H,1,3,6-7H2,2,4-5H3
InChIKeyJPXRVFQOWSIUQE-UHFFFAOYSA-N
XLogP1.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-hydroxy-2-methyl-4-(2-methylprop-2-enoyloxy)butyl] 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

2,3-dihydroxybutyl 2-methylprop-2-enoate
CID 22149440
2,3-dimethylbutyl 2-methylprop-2-enoate
CID 18361655
2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210
1,2-dihydroxy-3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid
CID 23513163
N,N-dimethylmethanamine;2-hydroxypropyl 2-methylprop-2-enoate;hydrochloride
CID 87121753
[(2S)-2-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 88713969
butane-1,4-diol;2-hydroxypropyl 2-methylprop-2-enoate
CID 87278867
[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] 2-methylprop-2-enoate
CID 87643984
ethane;2-methanidylpropyl 2-methylprop-2-enoate;tungsten(2+)
CID 20605307
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 171797944
methyl-[1-(2-methylprop-2-enoyloxy)propan-2-yloxy]phosphinic acid
CID 88872166

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-methyl-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
The IUPAC name of [3-hydroxy-2-methyl-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate (CID 19428941) is [3-hydroxy-2-methyl-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-hydroxy-2-methyl-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-hydroxy-2-methyl-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)C(O)COC(=O)C(=C)C.
What is the InChIKey of [3-hydroxy-2-methyl-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
The InChIKey is JPXRVFQOWSIUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-8(2)12(15)17-6-10(5)11(14)7-18-13(16)9(3)4/h10-11,14H,1,3,6-7H2,2,4-5H3.
What are the key properties of [3-hydroxy-2-methyl-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
[3-hydroxy-2-methyl-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate has a molecular weight of 256.30 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-methyl-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate is sourced from PubChem (CID 19428941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).