[4-hydroxy-3-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate

C19H28O7 — CID 22182119

IUPAC[4-hydroxy-3-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)C(C)CO
InChIInChI=1S/C19H28O7/c1-12(2)16(21)24-9-19(15(7)8-20,10-25-17(22)13(3)4)11-26-18(23)14(5)6/h15,20H,1,3,5,8-11H2,2,4,6-7H3
InChIKeyQBQMRFDAUDDSSX-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.96
Rot. Bonds11

About [4-hydroxy-3-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate

[4-hydroxy-3-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate (PubChem CID 22182119) has the molecular formula C19H28O7 and a molecular weight of 368.43 g/mol. Its IUPAC name is [4-hydroxy-3-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-hydroxy-3-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
PubChem CID22182119
Molecular FormulaC19H28O7
Molecular Weight368.43 g/mol
Exact Mass368.18
IUPAC Name[4-hydroxy-3-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)C(C)CO
InChIInChI=1S/C19H28O7/c1-12(2)16(21)24-9-19(15(7)8-20,10-25-17(22)13(3)4)11-26-18(23)14(5)6/h15,20H,1,3,5,8-11H2,2,4,6-7H3
InChIKeyQBQMRFDAUDDSSX-UHFFFAOYSA-N
XLogP1.96
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-hydroxy-3-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)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

[2,2-bis(hydroxymethyl)-3-methyl-5-oxopentyl] 2-methylprop-2-enoate
CID 87577994
[2-(hydroxymethyl)-3-methoxy-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
CID 54077344
[3-ethoxy-3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
CID 139946038
2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate;propane-1,2-diol
CID 87376930
2,2,2-trihydroxyethyl 2-methylprop-2-enoate
CID 87642108
[2-hydroxy-2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 87558283
[1,4-dihydroxy-2-(hydroxymethyl)-3-methylbutan-2-yl] 2-methylprop-2-enoate
CID 22174301
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 171797944
[3-bromo-2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 154123375
[2-(2,3-dihydroxypropoxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
CID 87773582
hydroxymethyl 2-methylprop-2-enoate
CID 159274421

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate?
The IUPAC name of [4-hydroxy-3-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate (CID 22182119) is [4-hydroxy-3-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-hydroxy-3-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-hydroxy-3-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)C(C)CO.
What is the InChIKey of [4-hydroxy-3-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate?
The InChIKey is QBQMRFDAUDDSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O7/c1-12(2)16(21)24-9-19(15(7)8-20,10-25-17(22)13(3)4)11-26-18(23)14(5)6/h15,20H,1,3,5,8-11H2,2,4,6-7H3.
What are the key properties of [4-hydroxy-3-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate?
[4-hydroxy-3-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate has a molecular weight of 368.43 g/mol, XLogP of 1.96, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate is sourced from PubChem (CID 22182119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).