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

C12H18O5 — CID 19428981

IUPAC[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(O)COC(=O)C(=C)C
InChIInChI=1S/C12H18O5/c1-8(2)11(14)16-6-5-10(13)7-17-12(15)9(3)4/h10,13H,1,3,5-7H2,2,4H3
InChIKeyBMZNPMGHSKFKTH-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.98
Rot. Bonds7

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

[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate (PubChem CID 19428981) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is [3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
PubChem CID19428981
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(O)COC(=O)C(=C)C
InChIInChI=1S/C12H18O5/c1-8(2)11(14)16-6-5-10(13)7-17-12(15)9(3)4/h10,13H,1,3,5-7H2,2,4H3
InChIKeyBMZNPMGHSKFKTH-UHFFFAOYSA-N
XLogP0.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-hydroxy-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

1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate
CID 170691807
4-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butoxy]-4-oxobutanoic acid
CID 87260744
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide
CID 140876303
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]ethoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 12800792
[(2R)-2-hydroxytetradecyl] 2-methylprop-2-enoate
CID 99121360
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
(4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate
CID 87605994
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
triethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]azanium chloride
CID 18541546
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-methylazanium chloride
CID 19800674

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
The IUPAC name of [3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate (CID 19428981) is [3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(O)COC(=O)C(=C)C.
What is the InChIKey of [3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
The InChIKey is BMZNPMGHSKFKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-8(2)11(14)16-6-5-10(13)7-17-12(15)9(3)4/h10,13H,1,3,5-7H2,2,4H3.
What are the key properties of [3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate has a molecular weight of 242.27 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate is sourced from PubChem (CID 19428981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).