[4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate

C16H22O7 — CID 87402298

IUPAC[4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCO)(OC(=O)C(=C)C)OC(=O)C(=C)C
InChIInChI=1S/C16H22O7/c1-10(2)13(18)21-16(8-7-9-17,22-14(19)11(3)4)23-15(20)12(5)6/h17H,1,3,5,7-9H2,2,4,6H3
InChIKeyJZABAADYHJAJTI-UHFFFAOYSA-N
MW326.35 g/mol
LogP1.77
Rot. Bonds9

About [4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate

[4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate (PubChem CID 87402298) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is [4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
PubChem CID87402298
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Name[4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCO)(OC(=O)C(=C)C)OC(=O)C(=C)C
InChIInChI=1S/C16H22O7/c1-10(2)13(18)21-16(8-7-9-17,22-14(19)11(3)4)23-15(20)12(5)6/h17H,1,3,5,7-9H2,2,4,6H3
InChIKeyJZABAADYHJAJTI-UHFFFAOYSA-N
XLogP1.77
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-hydroxy-1,1-bis(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

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
The IUPAC name of [4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate (CID 87402298) is [4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCCO)(OC(=O)C(=C)C)OC(=O)C(=C)C.
What is the InChIKey of [4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
The InChIKey is JZABAADYHJAJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O7/c1-10(2)13(18)21-16(8-7-9-17,22-14(19)11(3)4)23-15(20)12(5)6/h17H,1,3,5,7-9H2,2,4,6H3.
What are the key properties of [4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
[4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate has a molecular weight of 326.35 g/mol, XLogP of 1.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-1,1-bis(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate is sourced from PubChem (CID 87402298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).