methane;2-prop-2-enoxyethyl 3-oxobutanoate

C11H22O4 — CID 157095502

IUPACmethane;2-prop-2-enoxyethyl 3-oxobutanoate
SMILESC.C.C=CCOCCOC(=O)CC(C)=O
InChIInChI=1S/C9H14O4.2CH4/c1-3-4-12-5-6-13-9(11)7-8(2)10;;/h3H,1,4-7H2,2H3;2*1H4
InChIKeyAFDXJUYJVQSWAR-UHFFFAOYSA-N
MW218.29 g/mol
LogP1.98
Rot. Bonds7

About methane;2-prop-2-enoxyethyl 3-oxobutanoate

methane;2-prop-2-enoxyethyl 3-oxobutanoate (PubChem CID 157095502) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is methane;2-prop-2-enoxyethyl 3-oxobutanoate.

Molecular Properties

Compound Namemethane;2-prop-2-enoxyethyl 3-oxobutanoate
PubChem CID157095502
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Namemethane;2-prop-2-enoxyethyl 3-oxobutanoate
SMILESC.C.C=CCOCCOC(=O)CC(C)=O
InChIInChI=1S/C9H14O4.2CH4/c1-3-4-12-5-6-13-9(11)7-8(2)10;;/h3H,1,4-7H2,2H3;2*1H4
InChIKeyAFDXJUYJVQSWAR-UHFFFAOYSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methane;2-prop-2-enoxyethyl 3-oxobutanoate?
The IUPAC name of methane;2-prop-2-enoxyethyl 3-oxobutanoate (CID 157095502) is methane;2-prop-2-enoxyethyl 3-oxobutanoate.
What is the SMILES notation for methane;2-prop-2-enoxyethyl 3-oxobutanoate?
The canonical SMILES for methane;2-prop-2-enoxyethyl 3-oxobutanoate is C.C.C=CCOCCOC(=O)CC(C)=O.
What is the InChIKey of methane;2-prop-2-enoxyethyl 3-oxobutanoate?
The InChIKey is AFDXJUYJVQSWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4.2CH4/c1-3-4-12-5-6-13-9(11)7-8(2)10;;/h3H,1,4-7H2,2H3;2*1H4.
What are the key properties of methane;2-prop-2-enoxyethyl 3-oxobutanoate?
methane;2-prop-2-enoxyethyl 3-oxobutanoate has a molecular weight of 218.29 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-prop-2-enoxyethyl 3-oxobutanoate is sourced from PubChem (CID 157095502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).