2,2-dimethylpropyl prop-2-enoate;2-methylprop-2-enoic acid

C12H20O4 — CID 158445873

IUPAC2,2-dimethylpropyl prop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC(=O)OCC(C)(C)C
InChIInChI=1S/C8H14O2.C4H6O2/c1-5-7(9)10-6-8(2,3)4;1-3(2)4(5)6/h5H,1,6H2,2-4H3;1H2,2H3,(H,5,6)
InChIKeyHDJRESGTJFSYJB-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.41
Rot. Bonds3

About 2,2-dimethylpropyl prop-2-enoate;2-methylprop-2-enoic acid

2,2-dimethylpropyl prop-2-enoate;2-methylprop-2-enoic acid (PubChem CID 158445873) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2,2-dimethylpropyl prop-2-enoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name2,2-dimethylpropyl prop-2-enoate;2-methylprop-2-enoic acid
PubChem CID158445873
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2,2-dimethylpropyl prop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC(=O)OCC(C)(C)C
InChIInChI=1S/C8H14O2.C4H6O2/c1-5-7(9)10-6-8(2,3)4;1-3(2)4(5)6/h5H,1,6H2,2-4H3;1H2,2H3,(H,5,6)
InChIKeyHDJRESGTJFSYJB-UHFFFAOYSA-N
XLogP2.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enyl prop-2-enoate
CID 87208594
bis(2,2-dimethylpropyl) (Z)-but-2-enedioate
CID 87865540
(2-tert-butyl-2,4,4-trimethylpentyl) prop-2-enoate
CID 88560431
pentakis(ethyl prop-2-enoate);heptakis(methyl 2-methylprop-2-enoate);heptakis(2-methylprop-2-enoic acid)
CID 173459467
2-methylbut-2-enoic acid;2,2,2-trifluoroethyl prop-2-enoate
CID 87690665
2-(2-ethoxyethoxy)ethyl prop-2-enoate;2-methylprop-2-enoic acid
CID 87934107
(3-amino-2-hydroxypropyl) prop-2-enoate;2-methylprop-2-enoic acid
CID 174950031
(2-hydroxy-2-methyl-3-oxopent-4-enyl) prop-2-enoate
CID 174578379
ethane-1,2-diol;methyl prop-2-enoate;bis(2-methylprop-2-enoic acid)
CID 175208053
2-(dimethylamino)propyl prop-2-enoate;2-methylprop-2-enoic acid
CID 158771008
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate;2-methylprop-2-enyl prop-2-enoate;tetrafluoromethane
CID 54085907

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl prop-2-enoate;2-methylprop-2-enoic acid?
The IUPAC name of 2,2-dimethylpropyl prop-2-enoate;2-methylprop-2-enoic acid (CID 158445873) is 2,2-dimethylpropyl prop-2-enoate;2-methylprop-2-enoic acid.
What is the SMILES notation for 2,2-dimethylpropyl prop-2-enoate;2-methylprop-2-enoic acid?
The canonical SMILES for 2,2-dimethylpropyl prop-2-enoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=CC(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl prop-2-enoate;2-methylprop-2-enoic acid?
The InChIKey is HDJRESGTJFSYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C4H6O2/c1-5-7(9)10-6-8(2,3)4;1-3(2)4(5)6/h5H,1,6H2,2-4H3;1H2,2H3,(H,5,6).
What are the key properties of 2,2-dimethylpropyl prop-2-enoate;2-methylprop-2-enoic acid?
2,2-dimethylpropyl prop-2-enoate;2-methylprop-2-enoic acid has a molecular weight of 228.29 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl prop-2-enoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 158445873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).