bis(2,2-dimethyl-3-prop-2-enoylperoxypropyl) hexanedioate

C22H34O10 — CID 54071379

IUPACbis(2,2-dimethyl-3-prop-2-enoylperoxypropyl) hexanedioate
SMILESC=CC(=O)OOCC(C)(C)COC(=O)CCCCC(=O)OCC(C)(C)COOC(=O)C=C
InChIInChI=1S/C22H34O10/c1-7-17(23)31-29-15-21(3,4)13-27-19(25)11-9-10-12-20(26)28-14-22(5,6)16-30-32-18(24)8-2/h7-8H,1-2,9-16H2,3-6H3
InChIKeyMGRVWJBCRJHCPS-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.01
Rot. Bonds17

About bis(2,2-dimethyl-3-prop-2-enoylperoxypropyl) hexanedioate

bis(2,2-dimethyl-3-prop-2-enoylperoxypropyl) hexanedioate (PubChem CID 54071379) has the molecular formula C22H34O10 and a molecular weight of 458.50 g/mol. Its IUPAC name is bis(2,2-dimethyl-3-prop-2-enoylperoxypropyl) hexanedioate.

Molecular Properties

Compound Namebis(2,2-dimethyl-3-prop-2-enoylperoxypropyl) hexanedioate
PubChem CID54071379
Molecular FormulaC22H34O10
Molecular Weight458.50 g/mol
Exact Mass458.22
IUPAC Namebis(2,2-dimethyl-3-prop-2-enoylperoxypropyl) hexanedioate
SMILESC=CC(=O)OOCC(C)(C)COC(=O)CCCCC(=O)OCC(C)(C)COOC(=O)C=C
InChIInChI=1S/C22H34O10/c1-7-17(23)31-29-15-21(3,4)13-27-19(25)11-9-10-12-20(26)28-14-22(5,6)16-30-32-18(24)8-2/h7-8H,1-2,9-16H2,3-6H3
InChIKeyMGRVWJBCRJHCPS-UHFFFAOYSA-N
XLogP3.01
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 bis(2,2-dimethyl-3-prop-2-enoylperoxypropyl) hexanedioate?
The IUPAC name of bis(2,2-dimethyl-3-prop-2-enoylperoxypropyl) hexanedioate (CID 54071379) is bis(2,2-dimethyl-3-prop-2-enoylperoxypropyl) hexanedioate.
What is the SMILES notation for bis(2,2-dimethyl-3-prop-2-enoylperoxypropyl) hexanedioate?
The canonical SMILES for bis(2,2-dimethyl-3-prop-2-enoylperoxypropyl) hexanedioate is C=CC(=O)OOCC(C)(C)COC(=O)CCCCC(=O)OCC(C)(C)COOC(=O)C=C.
What is the InChIKey of bis(2,2-dimethyl-3-prop-2-enoylperoxypropyl) hexanedioate?
The InChIKey is MGRVWJBCRJHCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O10/c1-7-17(23)31-29-15-21(3,4)13-27-19(25)11-9-10-12-20(26)28-14-22(5,6)16-30-32-18(24)8-2/h7-8H,1-2,9-16H2,3-6H3.
What are the key properties of bis(2,2-dimethyl-3-prop-2-enoylperoxypropyl) hexanedioate?
bis(2,2-dimethyl-3-prop-2-enoylperoxypropyl) hexanedioate has a molecular weight of 458.50 g/mol, XLogP of 3.01, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethyl-3-prop-2-enoylperoxypropyl) hexanedioate is sourced from PubChem (CID 54071379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).