2-methylidene-3-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]butanedioic acid

C13H20O6 — CID 88796272

IUPAC2-methylidene-3-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]butanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)OC(C)(CC)CC)C(=O)O
InChIInChI=1S/C13H20O6/c1-5-13(4,6-2)19-10(14)7-9(12(17)18)8(3)11(15)16/h9H,3,5-7H2,1-2,4H3,(H,15,16)(H,17,18)
InChIKeyPZQUIYSGWBOUDI-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.84
Rot. Bonds8

About 2-methylidene-3-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]butanedioic acid

2-methylidene-3-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]butanedioic acid (PubChem CID 88796272) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-methylidene-3-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-methylidene-3-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]butanedioic acid
PubChem CID88796272
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name2-methylidene-3-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]butanedioic acid
SMILESC=C(C(=O)O)C(CC(=O)OC(C)(CC)CC)C(=O)O
InChIInChI=1S/C13H20O6/c1-5-13(4,6-2)19-10(14)7-9(12(17)18)8(3)11(15)16/h9H,3,5-7H2,1-2,4H3,(H,15,16)(H,17,18)
InChIKeyPZQUIYSGWBOUDI-UHFFFAOYSA-N
XLogP1.84
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.84
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-methylidene-3-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-methylidene-3-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]butanedioic acid (CID 88796272) is 2-methylidene-3-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-methylidene-3-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-methylidene-3-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]butanedioic acid is C=C(C(=O)O)C(CC(=O)OC(C)(CC)CC)C(=O)O.
What is the InChIKey of 2-methylidene-3-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]butanedioic acid?
The InChIKey is PZQUIYSGWBOUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-5-13(4,6-2)19-10(14)7-9(12(17)18)8(3)11(15)16/h9H,3,5-7H2,1-2,4H3,(H,15,16)(H,17,18).
What are the key properties of 2-methylidene-3-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]butanedioic acid?
2-methylidene-3-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]butanedioic acid has a molecular weight of 272.30 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 88796272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).