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

C22H34O8 — CID 19008511

IUPACbis(2,2-dimethyl-3-prop-2-enoyloxypropyl) hexanedioate
SMILESC=CC(=O)OCC(C)(C)COC(=O)CCCCC(=O)OCC(C)(C)COC(=O)C=C
InChIInChI=1S/C22H34O8/c1-7-17(23)27-13-21(3,4)15-29-19(25)11-9-10-12-20(26)30-16-22(5,6)14-28-18(24)8-2/h7-8H,1-2,9-16H2,3-6H3
InChIKeyUHPALLHTGQCJIY-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.14
Rot. Bonds15

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

bis(2,2-dimethyl-3-prop-2-enoyloxypropyl) hexanedioate (PubChem CID 19008511) has the molecular formula C22H34O8 and a molecular weight of 426.51 g/mol. Its IUPAC name is bis(2,2-dimethyl-3-prop-2-enoyloxypropyl) hexanedioate.

Molecular Properties

Compound Namebis(2,2-dimethyl-3-prop-2-enoyloxypropyl) hexanedioate
PubChem CID19008511
Molecular FormulaC22H34O8
Molecular Weight426.51 g/mol
Exact Mass426.23
IUPAC Namebis(2,2-dimethyl-3-prop-2-enoyloxypropyl) hexanedioate
SMILESC=CC(=O)OCC(C)(C)COC(=O)CCCCC(=O)OCC(C)(C)COC(=O)C=C
InChIInChI=1S/C22H34O8/c1-7-17(23)27-13-21(3,4)15-29-19(25)11-9-10-12-20(26)30-16-22(5,6)14-28-18(24)8-2/h7-8H,1-2,9-16H2,3-6H3
InChIKeyUHPALLHTGQCJIY-UHFFFAOYSA-N
XLogP3.14
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethyl-3-prop-2-enoyloxypropyl) hexanedioate?
The IUPAC name of bis(2,2-dimethyl-3-prop-2-enoyloxypropyl) hexanedioate (CID 19008511) is bis(2,2-dimethyl-3-prop-2-enoyloxypropyl) hexanedioate.
What is the SMILES notation for bis(2,2-dimethyl-3-prop-2-enoyloxypropyl) hexanedioate?
The canonical SMILES for bis(2,2-dimethyl-3-prop-2-enoyloxypropyl) hexanedioate is C=CC(=O)OCC(C)(C)COC(=O)CCCCC(=O)OCC(C)(C)COC(=O)C=C.
What is the InChIKey of bis(2,2-dimethyl-3-prop-2-enoyloxypropyl) hexanedioate?
The InChIKey is UHPALLHTGQCJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O8/c1-7-17(23)27-13-21(3,4)15-29-19(25)11-9-10-12-20(26)30-16-22(5,6)14-28-18(24)8-2/h7-8H,1-2,9-16H2,3-6H3.
What are the key properties of bis(2,2-dimethyl-3-prop-2-enoyloxypropyl) hexanedioate?
bis(2,2-dimethyl-3-prop-2-enoyloxypropyl) hexanedioate has a molecular weight of 426.51 g/mol, XLogP of 3.14, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethyl-3-prop-2-enoyloxypropyl) hexanedioate is sourced from PubChem (CID 19008511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).