bis(6-prop-2-enoyloxyhexyl) hexanedioate

C24H38O8 — CID 54553882

IUPACbis(6-prop-2-enoyloxyhexyl) hexanedioate
SMILESC=CC(=O)OCCCCCCOC(=O)CCCCC(=O)OCCCCCCOC(=O)C=C
InChIInChI=1S/C24H38O8/c1-3-21(25)29-17-11-5-7-13-19-31-23(27)15-9-10-16-24(28)32-20-14-8-6-12-18-30-22(26)4-2/h3-4H,1-2,5-20H2
InChIKeyZLUNBDMRIXFLHN-UHFFFAOYSA-N
MW454.56 g/mol
LogP4.21
Rot. Bonds21

About bis(6-prop-2-enoyloxyhexyl) hexanedioate

bis(6-prop-2-enoyloxyhexyl) hexanedioate (PubChem CID 54553882) has the molecular formula C24H38O8 and a molecular weight of 454.56 g/mol. Its IUPAC name is bis(6-prop-2-enoyloxyhexyl) hexanedioate.

Molecular Properties

Compound Namebis(6-prop-2-enoyloxyhexyl) hexanedioate
PubChem CID54553882
Molecular FormulaC24H38O8
Molecular Weight454.56 g/mol
Exact Mass454.26
IUPAC Namebis(6-prop-2-enoyloxyhexyl) hexanedioate
SMILESC=CC(=O)OCCCCCCOC(=O)CCCCC(=O)OCCCCCCOC(=O)C=C
InChIInChI=1S/C24H38O8/c1-3-21(25)29-17-11-5-7-13-19-31-23(27)15-9-10-16-24(28)32-20-14-8-6-12-18-30-22(26)4-2/h3-4H,1-2,5-20H2
InChIKeyZLUNBDMRIXFLHN-UHFFFAOYSA-N
XLogP4.21
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.21
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(6-prop-2-enoyloxyhexyl) hexanedioate?
The IUPAC name of bis(6-prop-2-enoyloxyhexyl) hexanedioate (CID 54553882) is bis(6-prop-2-enoyloxyhexyl) hexanedioate.
What is the SMILES notation for bis(6-prop-2-enoyloxyhexyl) hexanedioate?
The canonical SMILES for bis(6-prop-2-enoyloxyhexyl) hexanedioate is C=CC(=O)OCCCCCCOC(=O)CCCCC(=O)OCCCCCCOC(=O)C=C.
What is the InChIKey of bis(6-prop-2-enoyloxyhexyl) hexanedioate?
The InChIKey is ZLUNBDMRIXFLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O8/c1-3-21(25)29-17-11-5-7-13-19-31-23(27)15-9-10-16-24(28)32-20-14-8-6-12-18-30-22(26)4-2/h3-4H,1-2,5-20H2.
What are the key properties of bis(6-prop-2-enoyloxyhexyl) hexanedioate?
bis(6-prop-2-enoyloxyhexyl) hexanedioate has a molecular weight of 454.56 g/mol, XLogP of 4.21, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-prop-2-enoyloxyhexyl) hexanedioate is sourced from PubChem (CID 54553882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).