[2-(hydroxymethyl)-2-(methoxymethyl)butyl] 2-methylprop-2-enoate

C11H20O4 — CID 87795028

IUPAC[2-(hydroxymethyl)-2-(methoxymethyl)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)(CO)COC
InChIInChI=1S/C11H20O4/c1-5-11(6-12,7-14-4)8-15-10(13)9(2)3/h12H,2,5-8H2,1,3-4H3
InChIKeyCSBQYPRQVFVSKX-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.14
Rot. Bonds7

About [2-(hydroxymethyl)-2-(methoxymethyl)butyl] 2-methylprop-2-enoate

[2-(hydroxymethyl)-2-(methoxymethyl)butyl] 2-methylprop-2-enoate (PubChem CID 87795028) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is [2-(hydroxymethyl)-2-(methoxymethyl)butyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-2-(methoxymethyl)butyl] 2-methylprop-2-enoate
PubChem CID87795028
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name[2-(hydroxymethyl)-2-(methoxymethyl)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)(CO)COC
InChIInChI=1S/C11H20O4/c1-5-11(6-12,7-14-4)8-15-10(13)9(2)3/h12H,2,5-8H2,1,3-4H3
InChIKeyCSBQYPRQVFVSKX-UHFFFAOYSA-N
XLogP1.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate;propane-1,2-diol
CID 87376930
2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 174897902
benzoic acid;2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate
CID 67276535
ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 155101057
2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enenitrile
CID 87662194
[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] prop-2-enoate;[2-[[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propyl] prop-2-enoate;[2-(hydroxymethyl)-2-[[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 159277614
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate;oxolane
CID 90200711
sodium;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoate
CID 91932556
2,2-bis(hydroxymethyl)propane-1,3-diol;[2,2-bis(hydroxymethyl)-3-propoxypropyl] 2-methylprop-2-enoate;tetrakis(2-methylprop-2-enoic acid)
CID 172699424
[2-hydroxy-2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 87558283
benzyl 2-methylprop-2-enoate;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate
CID 158265907
[3-[2,2-bis(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]-methylphosphinic acid
CID 58971329

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-2-(methoxymethyl)butyl] 2-methylprop-2-enoate?
The IUPAC name of [2-(hydroxymethyl)-2-(methoxymethyl)butyl] 2-methylprop-2-enoate (CID 87795028) is [2-(hydroxymethyl)-2-(methoxymethyl)butyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(hydroxymethyl)-2-(methoxymethyl)butyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(hydroxymethyl)-2-(methoxymethyl)butyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CC)(CO)COC.
What is the InChIKey of [2-(hydroxymethyl)-2-(methoxymethyl)butyl] 2-methylprop-2-enoate?
The InChIKey is CSBQYPRQVFVSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-5-11(6-12,7-14-4)8-15-10(13)9(2)3/h12H,2,5-8H2,1,3-4H3.
What are the key properties of [2-(hydroxymethyl)-2-(methoxymethyl)butyl] 2-methylprop-2-enoate?
[2-(hydroxymethyl)-2-(methoxymethyl)butyl] 2-methylprop-2-enoate has a molecular weight of 216.28 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-2-(methoxymethyl)butyl] 2-methylprop-2-enoate is sourced from PubChem (CID 87795028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).