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2,3-Dihydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

PubChem CID
18552324
Structure
2,3-Dihydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid_small.png
Molecular Formula
Synonyms
SCHEMBL33306
Molecular Weight
246.26 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2007-12-04
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2,3-Dihydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,3-dihydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C7H12O4.C4H6O2/c1-5(2)7(10)11-4-6(9)3-8;1-3(2)4(5)6/h6,8-9H,1,3-4H2,2H3;1H2,2H3,(H,5,6)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

SPWIQFHBKBCZFL-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC(=C)C(=O)O.CC(=C)C(=O)OCC(CO)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C11H18O6
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
246.26 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
246.11033829 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
246.11033829 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
104 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
236
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Literature

5.1 Consolidated References

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 Chemical Co-Occurrences in Patents

7 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    2-Propenoic acid, 2-methyl-, polymer with 2,3-dihydroxypropyl 2-methyl-2-propenoate
    https://commonchemistry.cas.org/detail?cas_rn=67703-98-4
  2. PubChem
CONTENTS