2-[2-(2-methylprop-2-enoyloxy)butyl]butanedioic acid

C12H18O6 — CID 22242345

IUPAC2-[2-(2-methylprop-2-enoyloxy)butyl]butanedioic acid
SMILESC=C(C)C(=O)OC(CC)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H18O6/c1-4-9(18-12(17)7(2)3)5-8(11(15)16)6-10(13)14/h8-9H,2,4-6H2,1,3H3,(H,13,14)(H,15,16)
InChIKeyJRBDWSGTJVQNIO-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.45
Rot. Bonds8

About 2-[2-(2-methylprop-2-enoyloxy)butyl]butanedioic acid

2-[2-(2-methylprop-2-enoyloxy)butyl]butanedioic acid (PubChem CID 22242345) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoyloxy)butyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoyloxy)butyl]butanedioic acid
PubChem CID22242345
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name2-[2-(2-methylprop-2-enoyloxy)butyl]butanedioic acid
SMILESC=C(C)C(=O)OC(CC)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H18O6/c1-4-9(18-12(17)7(2)3)5-8(11(15)16)6-10(13)14/h8-9H,2,4-6H2,1,3H3,(H,13,14)(H,15,16)
InChIKeyJRBDWSGTJVQNIO-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-[2-(2-methylprop-2-enoyloxy)butyl]butanedioic acid?
The IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)butyl]butanedioic acid (CID 22242345) is 2-[2-(2-methylprop-2-enoyloxy)butyl]butanedioic acid.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoyloxy)butyl]butanedioic acid?
The canonical SMILES for 2-[2-(2-methylprop-2-enoyloxy)butyl]butanedioic acid is C=C(C)C(=O)OC(CC)CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(2-methylprop-2-enoyloxy)butyl]butanedioic acid?
The InChIKey is JRBDWSGTJVQNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-4-9(18-12(17)7(2)3)5-8(11(15)16)6-10(13)14/h8-9H,2,4-6H2,1,3H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(2-methylprop-2-enoyloxy)butyl]butanedioic acid?
2-[2-(2-methylprop-2-enoyloxy)butyl]butanedioic 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-[2-(2-methylprop-2-enoyloxy)butyl]butanedioic acid is sourced from PubChem (CID 22242345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).