2,2-bis[(2-methylidene-3-oxobutanoyl)oxymethyl]butyl 2-methylidene-3-oxobutanoate

C21H26O9 — CID 146310825

IUPAC2,2-bis[(2-methylidene-3-oxobutanoyl)oxymethyl]butyl 2-methylidene-3-oxobutanoate
SMILESC=C(C(C)=O)C(=O)OCC(CC)(COC(=O)C(=C)C(C)=O)COC(=O)C(=C)C(C)=O
InChIInChI=1S/C21H26O9/c1-8-21(9-28-18(25)12(2)15(5)22,10-29-19(26)13(3)16(6)23)11-30-20(27)14(4)17(7)24/h2-4,8-11H2,1,5-7H3
InChIKeyAMPYXXSFTRHAFO-UHFFFAOYSA-N
MW422.43 g/mol
LogP1.45
Rot. Bonds13

About 2,2-bis[(2-methylidene-3-oxobutanoyl)oxymethyl]butyl 2-methylidene-3-oxobutanoate

2,2-bis[(2-methylidene-3-oxobutanoyl)oxymethyl]butyl 2-methylidene-3-oxobutanoate (PubChem CID 146310825) has the molecular formula C21H26O9 and a molecular weight of 422.43 g/mol. Its IUPAC name is 2,2-bis[(2-methylidene-3-oxobutanoyl)oxymethyl]butyl 2-methylidene-3-oxobutanoate.

Molecular Properties

Compound Name2,2-bis[(2-methylidene-3-oxobutanoyl)oxymethyl]butyl 2-methylidene-3-oxobutanoate
PubChem CID146310825
Molecular FormulaC21H26O9
Molecular Weight422.43 g/mol
Exact Mass422.16
IUPAC Name2,2-bis[(2-methylidene-3-oxobutanoyl)oxymethyl]butyl 2-methylidene-3-oxobutanoate
SMILESC=C(C(C)=O)C(=O)OCC(CC)(COC(=O)C(=C)C(C)=O)COC(=O)C(=C)C(C)=O
InChIInChI=1S/C21H26O9/c1-8-21(9-28-18(25)12(2)15(5)22,10-29-19(26)13(3)16(6)23)11-30-20(27)14(4)17(7)24/h2-4,8-11H2,1,5-7H3
InChIKeyAMPYXXSFTRHAFO-UHFFFAOYSA-N
XLogP1.45
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[(2-methylidene-3-oxobutanoyl)oxymethyl]butyl 2-methylidene-3-oxobutanoate?
The IUPAC name of 2,2-bis[(2-methylidene-3-oxobutanoyl)oxymethyl]butyl 2-methylidene-3-oxobutanoate (CID 146310825) is 2,2-bis[(2-methylidene-3-oxobutanoyl)oxymethyl]butyl 2-methylidene-3-oxobutanoate.
What is the SMILES notation for 2,2-bis[(2-methylidene-3-oxobutanoyl)oxymethyl]butyl 2-methylidene-3-oxobutanoate?
The canonical SMILES for 2,2-bis[(2-methylidene-3-oxobutanoyl)oxymethyl]butyl 2-methylidene-3-oxobutanoate is C=C(C(C)=O)C(=O)OCC(CC)(COC(=O)C(=C)C(C)=O)COC(=O)C(=C)C(C)=O.
What is the InChIKey of 2,2-bis[(2-methylidene-3-oxobutanoyl)oxymethyl]butyl 2-methylidene-3-oxobutanoate?
The InChIKey is AMPYXXSFTRHAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O9/c1-8-21(9-28-18(25)12(2)15(5)22,10-29-19(26)13(3)16(6)23)11-30-20(27)14(4)17(7)24/h2-4,8-11H2,1,5-7H3.
What are the key properties of 2,2-bis[(2-methylidene-3-oxobutanoyl)oxymethyl]butyl 2-methylidene-3-oxobutanoate?
2,2-bis[(2-methylidene-3-oxobutanoyl)oxymethyl]butyl 2-methylidene-3-oxobutanoate has a molecular weight of 422.43 g/mol, XLogP of 1.45, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[(2-methylidene-3-oxobutanoyl)oxymethyl]butyl 2-methylidene-3-oxobutanoate is sourced from PubChem (CID 146310825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).