2,2-bis(hexa-2,4-dienoyloxymethyl)butyl hexa-2,4-dienoate

C24H32O6 — CID 91290213

IUPAC2,2-bis(hexa-2,4-dienoyloxymethyl)butyl hexa-2,4-dienoate
SMILESCC=CC=CC(=O)OCC(CC)(COC(=O)C=CC=CC)COC(=O)C=CC=CC
InChIInChI=1S/C24H32O6/c1-5-9-12-15-21(25)28-18-24(8-4,19-29-22(26)16-13-10-6-2)20-30-23(27)17-14-11-7-3/h5-7,9-17H,8,18-20H2,1-4H3
InChIKeyPCHCYDHTWIHPGA-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.41
Rot. Bonds13

About 2,2-bis(hexa-2,4-dienoyloxymethyl)butyl hexa-2,4-dienoate

2,2-bis(hexa-2,4-dienoyloxymethyl)butyl hexa-2,4-dienoate (PubChem CID 91290213) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is 2,2-bis(hexa-2,4-dienoyloxymethyl)butyl hexa-2,4-dienoate.

Molecular Properties

Compound Name2,2-bis(hexa-2,4-dienoyloxymethyl)butyl hexa-2,4-dienoate
PubChem CID91290213
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name2,2-bis(hexa-2,4-dienoyloxymethyl)butyl hexa-2,4-dienoate
SMILESCC=CC=CC(=O)OCC(CC)(COC(=O)C=CC=CC)COC(=O)C=CC=CC
InChIInChI=1S/C24H32O6/c1-5-9-12-15-21(25)28-18-24(8-4,19-29-22(26)16-13-10-6-2)20-30-23(27)17-14-11-7-3/h5-7,9-17H,8,18-20H2,1-4H3
InChIKeyPCHCYDHTWIHPGA-UHFFFAOYSA-N
XLogP4.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hexa-2,4-dienoyloxymethyl)butyl hexa-2,4-dienoate?
The IUPAC name of 2,2-bis(hexa-2,4-dienoyloxymethyl)butyl hexa-2,4-dienoate (CID 91290213) is 2,2-bis(hexa-2,4-dienoyloxymethyl)butyl hexa-2,4-dienoate.
What is the SMILES notation for 2,2-bis(hexa-2,4-dienoyloxymethyl)butyl hexa-2,4-dienoate?
The canonical SMILES for 2,2-bis(hexa-2,4-dienoyloxymethyl)butyl hexa-2,4-dienoate is CC=CC=CC(=O)OCC(CC)(COC(=O)C=CC=CC)COC(=O)C=CC=CC.
What is the InChIKey of 2,2-bis(hexa-2,4-dienoyloxymethyl)butyl hexa-2,4-dienoate?
The InChIKey is PCHCYDHTWIHPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O6/c1-5-9-12-15-21(25)28-18-24(8-4,19-29-22(26)16-13-10-6-2)20-30-23(27)17-14-11-7-3/h5-7,9-17H,8,18-20H2,1-4H3.
What are the key properties of 2,2-bis(hexa-2,4-dienoyloxymethyl)butyl hexa-2,4-dienoate?
2,2-bis(hexa-2,4-dienoyloxymethyl)butyl hexa-2,4-dienoate has a molecular weight of 416.51 g/mol, XLogP of 4.41, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hexa-2,4-dienoyloxymethyl)butyl hexa-2,4-dienoate is sourced from PubChem (CID 91290213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).