(2-methoxy-2-oxoethyl) 2-methylidenebutanoate

C8H12O4 — CID 137398094

IUPAC(2-methoxy-2-oxoethyl) 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OCC(=O)OC
InChIInChI=1S/C8H12O4/c1-4-6(2)8(10)12-5-7(9)11-3/h2,4-5H2,1,3H3
InChIKeyIHMIXINMHZDWKF-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.67
Rot. Bonds4

About (2-methoxy-2-oxoethyl) 2-methylidenebutanoate

(2-methoxy-2-oxoethyl) 2-methylidenebutanoate (PubChem CID 137398094) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 2-methylidenebutanoate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) 2-methylidenebutanoate
PubChem CID137398094
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(2-methoxy-2-oxoethyl) 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OCC(=O)OC
InChIInChI=1S/C8H12O4/c1-4-6(2)8(10)12-5-7(9)11-3/h2,4-5H2,1,3H3
InChIKeyIHMIXINMHZDWKF-UHFFFAOYSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-2-oxoethyl) 2-methylprop-2-enoate
CID 22289237
methyl 2-prop-1-en-2-yloxyacetate
CID 90436519
hydron;methyl 2-methylidenebutanoate
CID 174760127
methyl 2-methylidenebutanoate;propan-2-one
CID 174771904
2-cyanoprop-2-enyl 2-methylidenebutanoate
CID 118216233
CID 87773794
CID 87773794
methyl propanoate;dihydrochloride
CID 140968159
bis(ethyl 2-methylidenebutanoate);propanedioic acid
CID 87587562
4-O-(2-methoxy-2-oxoethyl) 1-O-methyl (E)-2,3-dibromobut-2-enedioate
CID 11024798
3-(2-oxobutoxycarbonyl)but-3-enoic acid
CID 154276096
[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 87168536
prop-2-enyl 2-methylidenebutanoate
CID 12684713

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) 2-methylidenebutanoate?
The IUPAC name of (2-methoxy-2-oxoethyl) 2-methylidenebutanoate (CID 137398094) is (2-methoxy-2-oxoethyl) 2-methylidenebutanoate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) 2-methylidenebutanoate?
The canonical SMILES for (2-methoxy-2-oxoethyl) 2-methylidenebutanoate is C=C(CC)C(=O)OCC(=O)OC.
What is the InChIKey of (2-methoxy-2-oxoethyl) 2-methylidenebutanoate?
The InChIKey is IHMIXINMHZDWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-6(2)8(10)12-5-7(9)11-3/h2,4-5H2,1,3H3.
What are the key properties of (2-methoxy-2-oxoethyl) 2-methylidenebutanoate?
(2-methoxy-2-oxoethyl) 2-methylidenebutanoate has a molecular weight of 172.18 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) 2-methylidenebutanoate is sourced from PubChem (CID 137398094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).