1,2,4-trihydroxybutyl 2-methylprop-2-enoate

C8H14O5 — CID 22605120

IUPAC1,2,4-trihydroxybutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(O)C(O)CCO
InChIInChI=1S/C8H14O5/c1-5(2)7(11)13-8(12)6(10)3-4-9/h6,8-10,12H,1,3-4H2,2H3
InChIKeyIZTBMWIIBIFEHU-UHFFFAOYSA-N
MW190.19 g/mol
LogP-0.83
Rot. Bonds5

About 1,2,4-trihydroxybutyl 2-methylprop-2-enoate

1,2,4-trihydroxybutyl 2-methylprop-2-enoate (PubChem CID 22605120) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is 1,2,4-trihydroxybutyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,2,4-trihydroxybutyl 2-methylprop-2-enoate
PubChem CID22605120
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name1,2,4-trihydroxybutyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(O)C(O)CCO
InChIInChI=1S/C8H14O5/c1-5(2)7(11)13-8(12)6(10)3-4-9/h6,8-10,12H,1,3-4H2,2H3
InChIKeyIZTBMWIIBIFEHU-UHFFFAOYSA-N
XLogP-0.83
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

1,2,3-trihydroxypropyl 2-methylprop-2-enoate
CID 21401083
1,2,5-trihydroxypentan-3-yl 2-methylprop-2-enoate
CID 90993225
(1-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 54304297
[3-hydroxy-1-(2-methylprop-2-enoyloxy)propyl]-trimethylazanium
CID 23178940
(1-hydroxy-2-methylhexyl) 2-methylprop-2-enoate
CID 23431556
[(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] 2-methylprop-2-enoate
CID 87644621
3-(hydroxymethyl)pentane-1,5-diol;tris(2-(2-methylprop-2-enoyloxy)propanoic acid)
CID 159990550
[(2S,3R)-3,4-dihydroxy-1-oxobutan-2-yl] 2-methylprop-2-enoate
CID 87645185
[2-hydroxy-1-(2-hydroxyethoxy)propyl] 2-methylprop-2-enoate
CID 88729581
propan-2-yl 2-methylprop-2-enoate
CID 146421311
dimethoxymethyl 2-methylprop-2-enoate
CID 23110377
1-phosphanylpropyl 2-methylprop-2-enoate
CID 155643080

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trihydroxybutyl 2-methylprop-2-enoate?
The IUPAC name of 1,2,4-trihydroxybutyl 2-methylprop-2-enoate (CID 22605120) is 1,2,4-trihydroxybutyl 2-methylprop-2-enoate.
What is the SMILES notation for 1,2,4-trihydroxybutyl 2-methylprop-2-enoate?
The canonical SMILES for 1,2,4-trihydroxybutyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(O)C(O)CCO.
What is the InChIKey of 1,2,4-trihydroxybutyl 2-methylprop-2-enoate?
The InChIKey is IZTBMWIIBIFEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5/c1-5(2)7(11)13-8(12)6(10)3-4-9/h6,8-10,12H,1,3-4H2,2H3.
What are the key properties of 1,2,4-trihydroxybutyl 2-methylprop-2-enoate?
1,2,4-trihydroxybutyl 2-methylprop-2-enoate has a molecular weight of 190.19 g/mol, XLogP of -0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trihydroxybutyl 2-methylprop-2-enoate is sourced from PubChem (CID 22605120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).