2-hydroxyethyl 2-methylprop-2-enoate;hydroxymethyl 2-methylprop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate;methane

C26H62O9 — CID 158577416

IUPAC2-hydroxyethyl 2-methylprop-2-enoate;hydroxymethyl 2-methylprop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate;methane
SMILESC.C.C.C.C.C.C.C.C=C(C)C(=O)OCC(C)O.C=C(C)C(=O)OCCO.C=C(C)C(=O)OCO
InChIInChI=1S/C7H12O3.C6H10O3.C5H8O3.8CH4/c1-5(2)7(9)10-4-6(3)8;1-5(2)6(8)9-4-3-7;1-4(2)5(7)8-3-6;;;;;;;;/h6,8H,1,4H2,2-3H3;7H,1,3-4H2,2H3;6H,1,3H2,2H3;8*1H4
InChIKeyHSVGFYWYDFIIMR-UHFFFAOYSA-N
MW518.77 g/mol
LogP5.73
Rot. Bonds8

About 2-hydroxyethyl 2-methylprop-2-enoate;hydroxymethyl 2-methylprop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate;methane

2-hydroxyethyl 2-methylprop-2-enoate;hydroxymethyl 2-methylprop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate;methane (PubChem CID 158577416) has the molecular formula C26H62O9 and a molecular weight of 518.77 g/mol. Its IUPAC name is 2-hydroxyethyl 2-methylprop-2-enoate;hydroxymethyl 2-methylprop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate;methane.

Molecular Properties

Compound Name2-hydroxyethyl 2-methylprop-2-enoate;hydroxymethyl 2-methylprop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate;methane
PubChem CID158577416
Molecular FormulaC26H62O9
Molecular Weight518.77 g/mol
Exact Mass518.44
IUPAC Name2-hydroxyethyl 2-methylprop-2-enoate;hydroxymethyl 2-methylprop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate;methane
SMILESC.C.C.C.C.C.C.C.C=C(C)C(=O)OCC(C)O.C=C(C)C(=O)OCCO.C=C(C)C(=O)OCO
InChIInChI=1S/C7H12O3.C6H10O3.C5H8O3.8CH4/c1-5(2)7(9)10-4-6(3)8;1-5(2)6(8)9-4-3-7;1-4(2)5(7)8-3-6;;;;;;;;/h6,8H,1,4H2,2-3H3;7H,1,3-4H2,2H3;6H,1,3H2,2H3;8*1H4
InChIKeyHSVGFYWYDFIIMR-UHFFFAOYSA-N
XLogP5.73
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.77
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

2-hydroxyethyl 2-methylprop-2-enoate;2-hydroxyethyl prop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate;2-hydroxypropyl prop-2-enoate
CID 159540810
butane-1,4-diol;2-hydroxypropyl 2-methylprop-2-enoate
CID 87278867
2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210
2-hydroxyethyl 2-methylprop-2-enoate;propane-1,1-diol
CID 174925229
N,N-dimethylmethanamine;2-hydroxypropyl 2-methylprop-2-enoate;hydrochloride
CID 87121753
2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate
CID 159218034
2-hydroxyethyl prop-2-enoate;hydroxymethyl 2-methylprop-2-enoate
CID 159156853
hydroxymethyl 2-methylprop-2-enoate
CID 159274421
2-hydroxybutanedioic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 87085707
2-hydroxyethyl 2-methylprop-2-enoate;phosphorous acid
CID 162067648
ethanol;2-hydroxyethyl 2-methylprop-2-enoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylprop-2-enoate
CID 174939081
azane;hydroxymethyl 2-methylprop-2-enoate
CID 172791973

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-methylprop-2-enoate;hydroxymethyl 2-methylprop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate;methane?
The IUPAC name of 2-hydroxyethyl 2-methylprop-2-enoate;hydroxymethyl 2-methylprop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate;methane (CID 158577416) is 2-hydroxyethyl 2-methylprop-2-enoate;hydroxymethyl 2-methylprop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate;methane.
What is the SMILES notation for 2-hydroxyethyl 2-methylprop-2-enoate;hydroxymethyl 2-methylprop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate;methane?
The canonical SMILES for 2-hydroxyethyl 2-methylprop-2-enoate;hydroxymethyl 2-methylprop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate;methane is C.C.C.C.C.C.C.C.C=C(C)C(=O)OCC(C)O.C=C(C)C(=O)OCCO.C=C(C)C(=O)OCO.
What is the InChIKey of 2-hydroxyethyl 2-methylprop-2-enoate;hydroxymethyl 2-methylprop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate;methane?
The InChIKey is HSVGFYWYDFIIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3.C6H10O3.C5H8O3.8CH4/c1-5(2)7(9)10-4-6(3)8;1-5(2)6(8)9-4-3-7;1-4(2)5(7)8-3-6;;;;;;;;/h6,8H,1,4H2,2-3H3;7H,1,3-4H2,2H3;6H,1,3H2,2H3;8*1H4.
What are the key properties of 2-hydroxyethyl 2-methylprop-2-enoate;hydroxymethyl 2-methylprop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate;methane?
2-hydroxyethyl 2-methylprop-2-enoate;hydroxymethyl 2-methylprop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate;methane has a molecular weight of 518.77 g/mol, XLogP of 5.73, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-methylprop-2-enoate;hydroxymethyl 2-methylprop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate;methane is sourced from PubChem (CID 158577416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).