1-O-ethyl 4-O-(2-oxobutyl) 2-methylidenebutanedioate

C11H16O5 — CID 139903608

IUPAC1-O-ethyl 4-O-(2-oxobutyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC(=O)CC)C(=O)OCC
InChIInChI=1S/C11H16O5/c1-4-9(12)7-16-10(13)6-8(3)11(14)15-5-2/h3-7H2,1-2H3
InChIKeyIOSKXDGJPSYOIW-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.02
Rot. Bonds7

About 1-O-ethyl 4-O-(2-oxobutyl) 2-methylidenebutanedioate

1-O-ethyl 4-O-(2-oxobutyl) 2-methylidenebutanedioate (PubChem CID 139903608) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(2-oxobutyl) 2-methylidenebutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(2-oxobutyl) 2-methylidenebutanedioate
PubChem CID139903608
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name1-O-ethyl 4-O-(2-oxobutyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC(=O)CC)C(=O)OCC
InChIInChI=1S/C11H16O5/c1-4-9(12)7-16-10(13)6-8(3)11(14)15-5-2/h3-7H2,1-2H3
InChIKeyIOSKXDGJPSYOIW-UHFFFAOYSA-N
XLogP1.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-oxobutoxycarbonyl)but-3-enoic acid
CID 154276096
4-O-ethyl 1-O-methyl 2-methylidenebutanedioate
CID 12527732
bis(2-oxooctyl) 2-methylidenebutanedioate
CID 139902508
bis(ethyl 2-methylidenebutanoate);propanedioic acid
CID 87587562
ethyl 2,4-dimethylidene-5-oxohexanoate
CID 11116678
ethyl 2-(hydroperoxymethyl)prop-2-enoate
CID 19795051
barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride
CID 173454409
ethyl 2-(methoxymethyl)prop-2-enoate
CID 20770134
(2-methoxy-2-oxoethyl) 2-methylidenebutanoate
CID 137398094
bis[2-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate
CID 139902504
4-O-[[3-[[3-(ethoxymethoxy)-3-oxopropanoyl]oxymethoxy]-3-oxopropanoyl]oxymethyl] 1-O-[3-[[3-[(3-methoxy-3-oxopropanoyl)oxymethoxy]-3-oxopropanoyl]oxymethoxycarbonyl]but-3-enoyloxymethyl] 2-methylidenebutanedioate
CID 166033787
4-O-ethyl 1-O-(3-oxobutanoylamino) 2-methylidenebutanedioate
CID 175460063

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-(2-oxobutyl) 2-methylidenebutanedioate?
The IUPAC name of 1-O-ethyl 4-O-(2-oxobutyl) 2-methylidenebutanedioate (CID 139903608) is 1-O-ethyl 4-O-(2-oxobutyl) 2-methylidenebutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(2-oxobutyl) 2-methylidenebutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-(2-oxobutyl) 2-methylidenebutanedioate is C=C(CC(=O)OCC(=O)CC)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 4-O-(2-oxobutyl) 2-methylidenebutanedioate?
The InChIKey is IOSKXDGJPSYOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-4-9(12)7-16-10(13)6-8(3)11(14)15-5-2/h3-7H2,1-2H3.
What are the key properties of 1-O-ethyl 4-O-(2-oxobutyl) 2-methylidenebutanedioate?
1-O-ethyl 4-O-(2-oxobutyl) 2-methylidenebutanedioate has a molecular weight of 228.24 g/mol, XLogP of 1.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-(2-oxobutyl) 2-methylidenebutanedioate is sourced from PubChem (CID 139903608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).