bis[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] hexanedioate

C34H42O16 — CID 58616260

IUPACbis[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] hexanedioate
SMILESC=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CCCCC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C34H42O16/c1-7-25(35)43-17-33(18-44-26(36)8-2,19-45-27(37)9-3)23-49-31(41)15-13-14-16-32(42)50-24-34(20-46-28(38)10-4,21-47-29(39)11-5)22-48-30(40)12-6/h7-12H,1-6,13-24H2
InChIKeyXYNBWQOVUAXGAB-UHFFFAOYSA-N
MW706.69 g/mol
LogP1.98
Rot. Bonds27

About bis[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] hexanedioate

bis[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] hexanedioate (PubChem CID 58616260) has the molecular formula C34H42O16 and a molecular weight of 706.69 g/mol. Its IUPAC name is bis[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] hexanedioate.

Molecular Properties

Compound Namebis[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] hexanedioate
PubChem CID58616260
Molecular FormulaC34H42O16
Molecular Weight706.69 g/mol
Exact Mass706.25
IUPAC Namebis[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] hexanedioate
SMILESC=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CCCCC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C34H42O16/c1-7-25(35)43-17-33(18-44-26(36)8-2,19-45-27(37)9-3)23-49-31(41)15-13-14-16-32(42)50-24-34(20-46-28(38)10-4,21-47-29(39)11-5)22-48-30(40)12-6/h7-12H,1-6,13-24H2
InChIKeyXYNBWQOVUAXGAB-UHFFFAOYSA-N
XLogP1.98
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.69
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] hexanedioate?
The IUPAC name of bis[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] hexanedioate (CID 58616260) is bis[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] hexanedioate.
What is the SMILES notation for bis[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] hexanedioate?
The canonical SMILES for bis[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] hexanedioate is C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CCCCC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of bis[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] hexanedioate?
The InChIKey is XYNBWQOVUAXGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O16/c1-7-25(35)43-17-33(18-44-26(36)8-2,19-45-27(37)9-3)23-49-31(41)15-13-14-16-32(42)50-24-34(20-46-28(38)10-4,21-47-29(39)11-5)22-48-30(40)12-6/h7-12H,1-6,13-24H2.
What are the key properties of bis[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] hexanedioate?
bis[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] hexanedioate has a molecular weight of 706.69 g/mol, XLogP of 1.98, 27 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] hexanedioate is sourced from PubChem (CID 58616260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).