2-(2-methylprop-2-enoyloxymethyl)butanedioic acid

C9H12O6 — CID 19370064

IUPAC2-(2-methylprop-2-enoyloxymethyl)butanedioic acid
SMILESC=C(C)C(=O)OCC(CC(=O)O)C(=O)O
InChIInChI=1S/C9H12O6/c1-5(2)9(14)15-4-6(8(12)13)3-7(10)11/h6H,1,3-4H2,2H3,(H,10,11)(H,12,13)
InChIKeyJSMWMVVVPBPVPX-UHFFFAOYSA-N
MW216.19 g/mol
LogP0.28
Rot. Bonds6

About 2-(2-methylprop-2-enoyloxymethyl)butanedioic acid

2-(2-methylprop-2-enoyloxymethyl)butanedioic acid (PubChem CID 19370064) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxymethyl)butanedioic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxymethyl)butanedioic acid
PubChem CID19370064
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name2-(2-methylprop-2-enoyloxymethyl)butanedioic acid
SMILESC=C(C)C(=O)OCC(CC(=O)O)C(=O)O
InChIInChI=1S/C9H12O6/c1-5(2)9(14)15-4-6(8(12)13)3-7(10)11/h6H,1,3-4H2,2H3,(H,10,11)(H,12,13)
InChIKeyJSMWMVVVPBPVPX-UHFFFAOYSA-N
XLogP0.28
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 50.28
H-Bond Donors ≤ 52
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-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]butanedioic acid
CID 151064660
(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoic acid
CID 24812035
4,4,4-trifluoro-3-(2-methylprop-2-enoyloxymethyl)butanoic acid
CID 167048616
3-(2-methylprop-2-enoyloxy)-2-phosphanylpropanoic acid
CID 141058700
3-(acetamidomethyl)-4-(2-methylprop-2-enoyloxy)butanoic acid
CID 20793488
2-hydroxybutanedioic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 87085707
2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210
[3-methoxy-2-(methoxymethyl)propyl] 2-methylprop-2-enoate
CID 58701380
2,3-dimethylbutyl 2-methylprop-2-enoate
CID 18361655
(4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate
CID 87605994
[(2S)-2-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 88713969
2,3-dihydroxybutyl 2-methylprop-2-enoate
CID 22149440

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxymethyl)butanedioic acid?
The IUPAC name of 2-(2-methylprop-2-enoyloxymethyl)butanedioic acid (CID 19370064) is 2-(2-methylprop-2-enoyloxymethyl)butanedioic acid.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxymethyl)butanedioic acid?
The canonical SMILES for 2-(2-methylprop-2-enoyloxymethyl)butanedioic acid is C=C(C)C(=O)OCC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-methylprop-2-enoyloxymethyl)butanedioic acid?
The InChIKey is JSMWMVVVPBPVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6/c1-5(2)9(14)15-4-6(8(12)13)3-7(10)11/h6H,1,3-4H2,2H3,(H,10,11)(H,12,13).
What are the key properties of 2-(2-methylprop-2-enoyloxymethyl)butanedioic acid?
2-(2-methylprop-2-enoyloxymethyl)butanedioic acid has a molecular weight of 216.19 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxymethyl)butanedioic acid is sourced from PubChem (CID 19370064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).