[2-hydroxy-3-[(Z)-1-hydroxy-2,3-dimethylbut-1-enoxy]propyl] prop-2-enoate

C12H20O5 — CID 173498844

IUPAC[2-hydroxy-3-[(Z)-1-hydroxy-2,3-dimethylbut-1-enoxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)CO/C(O)=C(/C)C(C)C
InChIInChI=1S/C12H20O5/c1-5-11(14)16-6-10(13)7-17-12(15)9(4)8(2)3/h5,8,10,13,15H,1,6-7H2,2-4H3/b12-9-
InChIKeyUMCQGPGLROAZTI-XFXZXTDPSA-N
MW244.29 g/mol
LogP1.54
Rot. Bonds7

About [2-hydroxy-3-[(Z)-1-hydroxy-2,3-dimethylbut-1-enoxy]propyl] prop-2-enoate

[2-hydroxy-3-[(Z)-1-hydroxy-2,3-dimethylbut-1-enoxy]propyl] prop-2-enoate (PubChem CID 173498844) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is [2-hydroxy-3-[(Z)-1-hydroxy-2,3-dimethylbut-1-enoxy]propyl] prop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[(Z)-1-hydroxy-2,3-dimethylbut-1-enoxy]propyl] prop-2-enoate
PubChem CID173498844
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name[2-hydroxy-3-[(Z)-1-hydroxy-2,3-dimethylbut-1-enoxy]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)CO/C(O)=C(/C)C(C)C
InChIInChI=1S/C12H20O5/c1-5-11(14)16-6-10(13)7-17-12(15)9(4)8(2)3/h5,8,10,13,15H,1,6-7H2,2-4H3/b12-9-
InChIKeyUMCQGPGLROAZTI-XFXZXTDPSA-N
XLogP1.54
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-hydroxy-3-[(Z)-1-hydroxy-2,3-dimethylbut-1-enoxy]propyl] prop-2-enoate with MolForge

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Related Compounds

[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
[2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]propyl] prop-2-enoate;methane
CID 158073431
(Z)-4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-4-oxobut-2-enoic acid
CID 90382332
(3-amino-2-hydroxypropyl) prop-2-enoate;2-methylprop-2-enoic acid
CID 174950031
(3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate
CID 176752228
(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylpropanoate
CID 88553143
(3-bromo-2-hydroxypropyl) prop-2-enoate
CID 54425888
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylprop-2-enoate;methane;prop-2-enamide
CID 160685557
(2-hydroxy-3-sulfanylpropyl) prop-2-enoate
CID 90160037
3-hydroxy-2-(prop-2-enoyloxymethyl)butanoic acid
CID 174714719
2-hydroxy-3-prop-2-enoyloxypropanoic acid
CID 118523879
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,3,3-trimethylbutanoate
CID 123574852

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[(Z)-1-hydroxy-2,3-dimethylbut-1-enoxy]propyl] prop-2-enoate?
The IUPAC name of [2-hydroxy-3-[(Z)-1-hydroxy-2,3-dimethylbut-1-enoxy]propyl] prop-2-enoate (CID 173498844) is [2-hydroxy-3-[(Z)-1-hydroxy-2,3-dimethylbut-1-enoxy]propyl] prop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-[(Z)-1-hydroxy-2,3-dimethylbut-1-enoxy]propyl] prop-2-enoate?
The canonical SMILES for [2-hydroxy-3-[(Z)-1-hydroxy-2,3-dimethylbut-1-enoxy]propyl] prop-2-enoate is C=CC(=O)OCC(O)CO/C(O)=C(/C)C(C)C.
What is the InChIKey of [2-hydroxy-3-[(Z)-1-hydroxy-2,3-dimethylbut-1-enoxy]propyl] prop-2-enoate?
The InChIKey is UMCQGPGLROAZTI-XFXZXTDPSA-N. The full InChI is InChI=1S/C12H20O5/c1-5-11(14)16-6-10(13)7-17-12(15)9(4)8(2)3/h5,8,10,13,15H,1,6-7H2,2-4H3/b12-9-.
What are the key properties of [2-hydroxy-3-[(Z)-1-hydroxy-2,3-dimethylbut-1-enoxy]propyl] prop-2-enoate?
[2-hydroxy-3-[(Z)-1-hydroxy-2,3-dimethylbut-1-enoxy]propyl] prop-2-enoate has a molecular weight of 244.29 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[(Z)-1-hydroxy-2,3-dimethylbut-1-enoxy]propyl] prop-2-enoate is sourced from PubChem (CID 173498844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).