2-(2-methylprop-2-enoyloxy)-4-oxopentanoic acid

C9H12O5 — CID 174633103

IUPAC2-(2-methylprop-2-enoyloxy)-4-oxopentanoic acid
SMILESC=C(C)C(=O)OC(CC(C)=O)C(=O)O
InChIInChI=1S/C9H12O5/c1-5(2)9(13)14-7(8(11)12)4-6(3)10/h7H,1,4H2,2-3H3,(H,11,12)
InChIKeyMETJOGGJESHOSJ-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.54
Rot. Bonds5

About 2-(2-methylprop-2-enoyloxy)-4-oxopentanoic acid

2-(2-methylprop-2-enoyloxy)-4-oxopentanoic acid (PubChem CID 174633103) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)-4-oxopentanoic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)-4-oxopentanoic acid
PubChem CID174633103
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name2-(2-methylprop-2-enoyloxy)-4-oxopentanoic acid
SMILESC=C(C)C(=O)OC(CC(C)=O)C(=O)O
InChIInChI=1S/C9H12O5/c1-5(2)9(13)14-7(8(11)12)4-6(3)10/h7H,1,4H2,2-3H3,(H,11,12)
InChIKeyMETJOGGJESHOSJ-UHFFFAOYSA-N
XLogP0.54
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.54
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

3-chloro-2-(2-methylprop-2-enoyloxy)propanoic acid
CID 174387747
2,2-bis(2-methylprop-2-enoyloxy)acetic acid
CID 56621773
dilithium;2-(2-methylprop-2-enoyloxy)butanedioate
CID 122611626
2-(2-methylprop-2-enoyloxy)-3-pyrrolidin-1-ylpropanoic acid
CID 174585255
methanol;2-(2-methylprop-2-enoyloxy)propanoic acid
CID 174868597
dimethyl 2-(2-methylprop-2-enoyloxy)butanedioate
CID 89116228
propan-2-yl 2-methylprop-2-enoate
CID 146421311
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
methyl 2-(2-methylprop-2-enoyloxy)butanoate
CID 88580256
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
2-methylidene-3,5-bis(2-methylprop-2-enoyloxy)pentanoic acid
CID 174764776
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)-4-oxopentanoic acid?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)-4-oxopentanoic acid (CID 174633103) is 2-(2-methylprop-2-enoyloxy)-4-oxopentanoic acid.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)-4-oxopentanoic acid?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)-4-oxopentanoic acid is C=C(C)C(=O)OC(CC(C)=O)C(=O)O.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)-4-oxopentanoic acid?
The InChIKey is METJOGGJESHOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-5(2)9(13)14-7(8(11)12)4-6(3)10/h7H,1,4H2,2-3H3,(H,11,12).
What are the key properties of 2-(2-methylprop-2-enoyloxy)-4-oxopentanoic acid?
2-(2-methylprop-2-enoyloxy)-4-oxopentanoic acid has a molecular weight of 200.19 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)-4-oxopentanoic acid is sourced from PubChem (CID 174633103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).