[2,4-dihydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate

C12H18O6 — CID 19428947

IUPAC[2,4-dihydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CC(O)OC(=O)C(=C)C
InChIInChI=1S/C12H18O6/c1-7(2)11(15)17-6-9(13)5-10(14)18-12(16)8(3)4/h9-10,13-14H,1,3,5-6H2,2,4H3
InChIKeyHNAVOZXYKPAQLK-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.29
Rot. Bonds7

About [2,4-dihydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate

[2,4-dihydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate (PubChem CID 19428947) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is [2,4-dihydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,4-dihydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
PubChem CID19428947
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name[2,4-dihydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CC(O)OC(=O)C(=C)C
InChIInChI=1S/C12H18O6/c1-7(2)11(15)17-6-9(13)5-10(14)18-12(16)8(3)4/h9-10,13-14H,1,3,5-6H2,2,4H3
InChIKeyHNAVOZXYKPAQLK-UHFFFAOYSA-N
XLogP0.29
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,4-dihydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
The IUPAC name of [2,4-dihydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate (CID 19428947) is [2,4-dihydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2,4-dihydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
The canonical SMILES for [2,4-dihydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)CC(O)OC(=O)C(=C)C.
What is the InChIKey of [2,4-dihydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
The InChIKey is HNAVOZXYKPAQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-7(2)11(15)17-6-9(13)5-10(14)18-12(16)8(3)4/h9-10,13-14H,1,3,5-6H2,2,4H3.
What are the key properties of [2,4-dihydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate?
[2,4-dihydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate has a molecular weight of 258.27 g/mol, XLogP of 0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dihydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate is sourced from PubChem (CID 19428947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).