3-[2-(4-oxohex-5-enylperoxymethyl)-2-(3-prop-2-enoyloxypropoxymethyl)butoxy]propyl prop-2-enoate

C24H38O9 — CID 59372755

IUPAC3-[2-(4-oxohex-5-enylperoxymethyl)-2-(3-prop-2-enoyloxypropoxymethyl)butoxy]propyl prop-2-enoate
SMILESC=CC(=O)CCCOOCC(CC)(COCCCOC(=O)C=C)COCCCOC(=O)C=C
InChIInChI=1S/C24H38O9/c1-5-21(25)12-9-17-32-33-20-24(8-4,18-28-13-10-15-30-22(26)6-2)19-29-14-11-16-31-23(27)7-3/h5-7H,1-3,8-20H2,4H3
InChIKeyBTUPIGXCCODMKY-UHFFFAOYSA-N
MW470.56 g/mol
LogP3.14
Rot. Bonds23

About 3-[2-(4-oxohex-5-enylperoxymethyl)-2-(3-prop-2-enoyloxypropoxymethyl)butoxy]propyl prop-2-enoate

3-[2-(4-oxohex-5-enylperoxymethyl)-2-(3-prop-2-enoyloxypropoxymethyl)butoxy]propyl prop-2-enoate (PubChem CID 59372755) has the molecular formula C24H38O9 and a molecular weight of 470.56 g/mol. Its IUPAC name is 3-[2-(4-oxohex-5-enylperoxymethyl)-2-(3-prop-2-enoyloxypropoxymethyl)butoxy]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[2-(4-oxohex-5-enylperoxymethyl)-2-(3-prop-2-enoyloxypropoxymethyl)butoxy]propyl prop-2-enoate
PubChem CID59372755
Molecular FormulaC24H38O9
Molecular Weight470.56 g/mol
Exact Mass470.25
IUPAC Name3-[2-(4-oxohex-5-enylperoxymethyl)-2-(3-prop-2-enoyloxypropoxymethyl)butoxy]propyl prop-2-enoate
SMILESC=CC(=O)CCCOOCC(CC)(COCCCOC(=O)C=C)COCCCOC(=O)C=C
InChIInChI=1S/C24H38O9/c1-5-21(25)12-9-17-32-33-20-24(8-4,18-28-13-10-15-30-22(26)6-2)19-29-14-11-16-31-23(27)7-3/h5-7H,1-3,8-20H2,4H3
InChIKeyBTUPIGXCCODMKY-UHFFFAOYSA-N
XLogP3.14
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-oxohex-5-enylperoxymethyl)-2-(3-prop-2-enoyloxypropoxymethyl)butoxy]propyl prop-2-enoate?
The IUPAC name of 3-[2-(4-oxohex-5-enylperoxymethyl)-2-(3-prop-2-enoyloxypropoxymethyl)butoxy]propyl prop-2-enoate (CID 59372755) is 3-[2-(4-oxohex-5-enylperoxymethyl)-2-(3-prop-2-enoyloxypropoxymethyl)butoxy]propyl prop-2-enoate.
What is the SMILES notation for 3-[2-(4-oxohex-5-enylperoxymethyl)-2-(3-prop-2-enoyloxypropoxymethyl)butoxy]propyl prop-2-enoate?
The canonical SMILES for 3-[2-(4-oxohex-5-enylperoxymethyl)-2-(3-prop-2-enoyloxypropoxymethyl)butoxy]propyl prop-2-enoate is C=CC(=O)CCCOOCC(CC)(COCCCOC(=O)C=C)COCCCOC(=O)C=C.
What is the InChIKey of 3-[2-(4-oxohex-5-enylperoxymethyl)-2-(3-prop-2-enoyloxypropoxymethyl)butoxy]propyl prop-2-enoate?
The InChIKey is BTUPIGXCCODMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O9/c1-5-21(25)12-9-17-32-33-20-24(8-4,18-28-13-10-15-30-22(26)6-2)19-29-14-11-16-31-23(27)7-3/h5-7H,1-3,8-20H2,4H3.
What are the key properties of 3-[2-(4-oxohex-5-enylperoxymethyl)-2-(3-prop-2-enoyloxypropoxymethyl)butoxy]propyl prop-2-enoate?
3-[2-(4-oxohex-5-enylperoxymethyl)-2-(3-prop-2-enoyloxypropoxymethyl)butoxy]propyl prop-2-enoate has a molecular weight of 470.56 g/mol, XLogP of 3.14, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-oxohex-5-enylperoxymethyl)-2-(3-prop-2-enoyloxypropoxymethyl)butoxy]propyl prop-2-enoate is sourced from PubChem (CID 59372755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).