2,2-bis(prop-2-enoyloxymethyl)butanoic acid

C12H16O6 — CID 153285696

IUPAC2,2-bis(prop-2-enoyloxymethyl)butanoic acid
SMILESC=CC(=O)OCC(CC)(COC(=O)C=C)C(=O)O
InChIInChI=1S/C12H16O6/c1-4-9(13)17-7-12(6-3,11(15)16)8-18-10(14)5-2/h4-5H,1-2,6-8H2,3H3,(H,15,16)
InChIKeyXRLNDZGWWLVITH-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.93
Rot. Bonds8

About 2,2-bis(prop-2-enoyloxymethyl)butanoic acid

2,2-bis(prop-2-enoyloxymethyl)butanoic acid (PubChem CID 153285696) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is 2,2-bis(prop-2-enoyloxymethyl)butanoic acid.

Molecular Properties

Compound Name2,2-bis(prop-2-enoyloxymethyl)butanoic acid
PubChem CID153285696
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name2,2-bis(prop-2-enoyloxymethyl)butanoic acid
SMILESC=CC(=O)OCC(CC)(COC(=O)C=C)C(=O)O
InChIInChI=1S/C12H16O6/c1-4-9(13)17-7-12(6-3,11(15)16)8-18-10(14)5-2/h4-5H,1-2,6-8H2,3H3,(H,15,16)
InChIKeyXRLNDZGWWLVITH-UHFFFAOYSA-N
XLogP0.93
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bis(prop-2-enoyloxymethyl)butanoic acid?
The IUPAC name of 2,2-bis(prop-2-enoyloxymethyl)butanoic acid (CID 153285696) is 2,2-bis(prop-2-enoyloxymethyl)butanoic acid.
What is the SMILES notation for 2,2-bis(prop-2-enoyloxymethyl)butanoic acid?
The canonical SMILES for 2,2-bis(prop-2-enoyloxymethyl)butanoic acid is C=CC(=O)OCC(CC)(COC(=O)C=C)C(=O)O.
What is the InChIKey of 2,2-bis(prop-2-enoyloxymethyl)butanoic acid?
The InChIKey is XRLNDZGWWLVITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6/c1-4-9(13)17-7-12(6-3,11(15)16)8-18-10(14)5-2/h4-5H,1-2,6-8H2,3H3,(H,15,16).
What are the key properties of 2,2-bis(prop-2-enoyloxymethyl)butanoic acid?
2,2-bis(prop-2-enoyloxymethyl)butanoic acid has a molecular weight of 256.25 g/mol, XLogP of 0.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(prop-2-enoyloxymethyl)butanoic acid is sourced from PubChem (CID 153285696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).