methane;2-methylprop-2-enoyloxymethyl 3-oxobutanoate

C10H16O5 — CID 159376131

IUPACmethane;2-methylprop-2-enoyloxymethyl 3-oxobutanoate
SMILESC.C=C(C)C(=O)OCOC(=O)CC(C)=O
InChIInChI=1S/C9H12O5.CH4/c1-6(2)9(12)14-5-13-8(11)4-7(3)10;/h1,4-5H2,2-3H3;1H4
InChIKeyLKILFQCXIWCLFG-UHFFFAOYSA-N
MW216.23 g/mol
LogP1.22
Rot. Bonds5

About methane;2-methylprop-2-enoyloxymethyl 3-oxobutanoate

methane;2-methylprop-2-enoyloxymethyl 3-oxobutanoate (PubChem CID 159376131) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is methane;2-methylprop-2-enoyloxymethyl 3-oxobutanoate.

Molecular Properties

Compound Namemethane;2-methylprop-2-enoyloxymethyl 3-oxobutanoate
PubChem CID159376131
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Namemethane;2-methylprop-2-enoyloxymethyl 3-oxobutanoate
SMILESC.C=C(C)C(=O)OCOC(=O)CC(C)=O
InChIInChI=1S/C9H12O5.CH4/c1-6(2)9(12)14-5-13-8(11)4-7(3)10;/h1,4-5H2,2-3H3;1H4
InChIKeyLKILFQCXIWCLFG-UHFFFAOYSA-N
XLogP1.22
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate
CID 131728346
2-methylprop-2-enoyl 3-oxobutanoate
CID 22608979
methane;methoxymethyl 3-oxobutanoate
CID 158766940
bis(ethyl 3-oxobutanoate);methane
CID 161351489
ethyl 2-methylprop-2-enoate;methane
CID 159235789
1-(2-methylprop-2-enoyloxy)butan-2-yl 3-oxobutanoate
CID 23370738
(2-methoxy-2-oxoethyl) 2-methylprop-2-enoate
CID 22289237
3,5-dioxohexyl 2-methylprop-2-enoate
CID 22149505
bis(acetyloxymethyl) propanedioate
CID 59124845
4-(2-methylprop-2-enoyloxymethoxy)butoxymethyl 2-methylprop-2-enoate
CID 58944381
2-O-[[2-[2-(2-methylidenebutanoyloxy)ethoxy]-2-oxoacetyl]oxymethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] oxalate
CID 170394745
ethylsulfanylcarbonyloxymethyl 2-methylprop-2-enoate
CID 23371995

Frequently Asked Questions

What is the IUPAC name of methane;2-methylprop-2-enoyloxymethyl 3-oxobutanoate?
The IUPAC name of methane;2-methylprop-2-enoyloxymethyl 3-oxobutanoate (CID 159376131) is methane;2-methylprop-2-enoyloxymethyl 3-oxobutanoate.
What is the SMILES notation for methane;2-methylprop-2-enoyloxymethyl 3-oxobutanoate?
The canonical SMILES for methane;2-methylprop-2-enoyloxymethyl 3-oxobutanoate is C.C=C(C)C(=O)OCOC(=O)CC(C)=O.
What is the InChIKey of methane;2-methylprop-2-enoyloxymethyl 3-oxobutanoate?
The InChIKey is LKILFQCXIWCLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5.CH4/c1-6(2)9(12)14-5-13-8(11)4-7(3)10;/h1,4-5H2,2-3H3;1H4.
What are the key properties of methane;2-methylprop-2-enoyloxymethyl 3-oxobutanoate?
methane;2-methylprop-2-enoyloxymethyl 3-oxobutanoate has a molecular weight of 216.23 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-methylprop-2-enoyloxymethyl 3-oxobutanoate is sourced from PubChem (CID 159376131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).