[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-but-2-enoate

C8H14O4 — CID 101312274

IUPAC[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-but-2-enoate
SMILESC/C=C\C(=O)OCC(CO)CO
InChIInChI=1S/C8H14O4/c1-2-3-8(11)12-6-7(4-9)5-10/h2-3,7,9-10H,4-6H2,1H3/b3-2-
InChIKeyPWACTIFQIKOJIH-IHWYPQMZSA-N
MW174.20 g/mol
LogP-0.29
Rot. Bonds5

About [3-hydroxy-2-(hydroxymethyl)propyl] (Z)-but-2-enoate

[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-but-2-enoate (PubChem CID 101312274) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is [3-hydroxy-2-(hydroxymethyl)propyl] (Z)-but-2-enoate.

Molecular Properties

Compound Name[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-but-2-enoate
PubChem CID101312274
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-but-2-enoate
SMILESC/C=C\C(=O)OCC(CO)CO
InChIInChI=1S/C8H14O4/c1-2-3-8(11)12-6-7(4-9)5-10/h2-3,7,9-10H,4-6H2,1H3/b3-2-
InChIKeyPWACTIFQIKOJIH-IHWYPQMZSA-N
XLogP-0.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
CID 101312278
[2-[(Z)-but-2-enoyl]oxy-3-hydroxypropyl] (Z)-but-2-enoate
CID 101312211
2-[[(E)-but-2-enoyl]oxymethyl]but-3-enyl (E)-but-2-enoate
CID 59047487
2-[(E)-but-2-enoyl]oxyethyl (E)-but-2-enoate;ethane-1,2-diol
CID 87089825
1,3-dihydroxypropan-2-yl but-2-enoate
CID 151832550
ethyl (E)-but-2-enoate;methanamine
CID 88817268
(3-but-2-enoyloxy-2-hydroxypropyl)-dimethylazanium iodide
CID 141251209
(3-but-2-enoyloxy-2-hydroxypropyl)-triethylazanium
CID 141239684
[3-[4-(3-but-2-enoyloxy-2-hydroxypropoxy)butoxy]-2-hydroxypropyl] but-2-enoate
CID 57242154
2-prop-2-enoyloxypropyl (E)-but-2-enoate
CID 174502403
3-methylbutyl (Z)-but-2-enoate
CID 93481892
methyl 3-methylbutanoate;2-methylpropyl (E)-but-2-enoate
CID 118610239

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(hydroxymethyl)propyl] (Z)-but-2-enoate?
The IUPAC name of [3-hydroxy-2-(hydroxymethyl)propyl] (Z)-but-2-enoate (CID 101312274) is [3-hydroxy-2-(hydroxymethyl)propyl] (Z)-but-2-enoate.
What is the SMILES notation for [3-hydroxy-2-(hydroxymethyl)propyl] (Z)-but-2-enoate?
The canonical SMILES for [3-hydroxy-2-(hydroxymethyl)propyl] (Z)-but-2-enoate is C/C=C\C(=O)OCC(CO)CO.
What is the InChIKey of [3-hydroxy-2-(hydroxymethyl)propyl] (Z)-but-2-enoate?
The InChIKey is PWACTIFQIKOJIH-IHWYPQMZSA-N. The full InChI is InChI=1S/C8H14O4/c1-2-3-8(11)12-6-7(4-9)5-10/h2-3,7,9-10H,4-6H2,1H3/b3-2-.
What are the key properties of [3-hydroxy-2-(hydroxymethyl)propyl] (Z)-but-2-enoate?
[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-but-2-enoate has a molecular weight of 174.20 g/mol, XLogP of -0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(hydroxymethyl)propyl] (Z)-but-2-enoate is sourced from PubChem (CID 101312274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).