2-butyl-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid

C12H18O6 — CID 22289214

IUPAC2-butyl-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CCCC)(CC(=O)OC)C(=O)O
InChIInChI=1S/C12H18O6/c1-4-5-6-12(11(16)17,7-9(13)18-3)8(2)10(14)15/h2,4-7H2,1,3H3,(H,14,15)(H,16,17)
InChIKeyJMGVVSIRBCBCLZ-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.45
Rot. Bonds8

About 2-butyl-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid

2-butyl-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid (PubChem CID 22289214) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2-butyl-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2-butyl-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid
PubChem CID22289214
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name2-butyl-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CCCC)(CC(=O)OC)C(=O)O
InChIInChI=1S/C12H18O6/c1-4-5-6-12(11(16)17,7-9(13)18-3)8(2)10(14)15/h2,4-7H2,1,3H3,(H,14,15)(H,16,17)
InChIKeyJMGVVSIRBCBCLZ-UHFFFAOYSA-N
XLogP1.45
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid?
The IUPAC name of 2-butyl-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid (CID 22289214) is 2-butyl-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid.
What is the SMILES notation for 2-butyl-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid?
The canonical SMILES for 2-butyl-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid is C=C(C(=O)O)C(CCCC)(CC(=O)OC)C(=O)O.
What is the InChIKey of 2-butyl-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid?
The InChIKey is JMGVVSIRBCBCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-4-5-6-12(11(16)17,7-9(13)18-3)8(2)10(14)15/h2,4-7H2,1,3H3,(H,14,15)(H,16,17).
What are the key properties of 2-butyl-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid?
2-butyl-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid has a molecular weight of 258.27 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-(2-methoxy-2-oxoethyl)-3-methylidenebutanedioic acid is sourced from PubChem (CID 22289214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).