2,2-bis(4,6-dioxohex-5-enoyloxymethyl)butyl 4,6-dioxohex-5-enoate

C24H26O12 — CID 134921771

IUPAC2,2-bis(4,6-dioxohex-5-enoyloxymethyl)butyl 4,6-dioxohex-5-enoate
SMILESCCC(COC(=O)CCC(=O)C=C=O)(COC(=O)CCC(=O)C=C=O)COC(=O)CCC(=O)C=C=O
InChIInChI=1S/C24H26O12/c1-2-24(15-34-21(31)6-3-18(28)9-12-25,16-35-22(32)7-4-19(29)10-13-26)17-36-23(33)8-5-20(30)11-14-27/h9-11H,2-8,15-17H2,1H3
InChIKeyFARIFWPGMLPYMB-UHFFFAOYSA-N
MW506.46 g/mol
LogP0.22
Rot. Bonds19

About 2,2-bis(4,6-dioxohex-5-enoyloxymethyl)butyl 4,6-dioxohex-5-enoate

2,2-bis(4,6-dioxohex-5-enoyloxymethyl)butyl 4,6-dioxohex-5-enoate (PubChem CID 134921771) has the molecular formula C24H26O12 and a molecular weight of 506.46 g/mol. Its IUPAC name is 2,2-bis(4,6-dioxohex-5-enoyloxymethyl)butyl 4,6-dioxohex-5-enoate.

Molecular Properties

Compound Name2,2-bis(4,6-dioxohex-5-enoyloxymethyl)butyl 4,6-dioxohex-5-enoate
PubChem CID134921771
Molecular FormulaC24H26O12
Molecular Weight506.46 g/mol
Exact Mass506.14
IUPAC Name2,2-bis(4,6-dioxohex-5-enoyloxymethyl)butyl 4,6-dioxohex-5-enoate
SMILESCCC(COC(=O)CCC(=O)C=C=O)(COC(=O)CCC(=O)C=C=O)COC(=O)CCC(=O)C=C=O
InChIInChI=1S/C24H26O12/c1-2-24(15-34-21(31)6-3-18(28)9-12-25,16-35-22(32)7-4-19(29)10-13-26)17-36-23(33)8-5-20(30)11-14-27/h9-11H,2-8,15-17H2,1H3
InChIKeyFARIFWPGMLPYMB-UHFFFAOYSA-N
XLogP0.22
TPSA181.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.46
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,2-bis(4,6-dioxohex-5-enoyloxymethyl)butyl 4,6-dioxohex-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

2,2-Bis(prop-2-enoyloxymethyl)butyl butanoate;4-oxohex-5-enyl butanoate
CID 91381358
Ethyl 3-[2,2-bis[(3-ethoxy-3-oxopropoxy)methyl]-4-oxohex-5-enoxy]propanoate
CID 160580495
(2,2-Dimethyl-4-oxohex-5-enoyl) 2,2-dimethyl-4-oxohex-5-enoate
CID 169221805
Propyl 2,2-dimethyl-4-oxohex-5-enoate
CID 171736259
2-Methylpropyl 2,2-dimethyl-4-oxohex-5-enoate
CID 171736292
Butyl 2,2-dimethyl-4-oxohex-5-enoate
CID 171736316
Ethyl 3-acetyl-3-methylpent-4-enoate
CID 101440224
Pent-4-enyl 2-methyl-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)propanoate
CID 102336469

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4,6-dioxohex-5-enoyloxymethyl)butyl 4,6-dioxohex-5-enoate?
The IUPAC name of 2,2-bis(4,6-dioxohex-5-enoyloxymethyl)butyl 4,6-dioxohex-5-enoate (CID 134921771) is 2,2-bis(4,6-dioxohex-5-enoyloxymethyl)butyl 4,6-dioxohex-5-enoate.
What is the SMILES notation for 2,2-bis(4,6-dioxohex-5-enoyloxymethyl)butyl 4,6-dioxohex-5-enoate?
The canonical SMILES for 2,2-bis(4,6-dioxohex-5-enoyloxymethyl)butyl 4,6-dioxohex-5-enoate is CCC(COC(=O)CCC(=O)C=C=O)(COC(=O)CCC(=O)C=C=O)COC(=O)CCC(=O)C=C=O.
What is the InChIKey of 2,2-bis(4,6-dioxohex-5-enoyloxymethyl)butyl 4,6-dioxohex-5-enoate?
The InChIKey is FARIFWPGMLPYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O12/c1-2-24(15-34-21(31)6-3-18(28)9-12-25,16-35-22(32)7-4-19(29)10-13-26)17-36-23(33)8-5-20(30)11-14-27/h9-11H,2-8,15-17H2,1H3.
What are the key properties of 2,2-bis(4,6-dioxohex-5-enoyloxymethyl)butyl 4,6-dioxohex-5-enoate?
2,2-bis(4,6-dioxohex-5-enoyloxymethyl)butyl 4,6-dioxohex-5-enoate has a molecular weight of 506.46 g/mol, XLogP of 0.22, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4,6-dioxohex-5-enoyloxymethyl)butyl 4,6-dioxohex-5-enoate is sourced from PubChem (CID 134921771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).