bis(hexanoyloxymethyl) dodec-2-enedioate

C26H44O8 — CID 142755686

IUPACbis(hexanoyloxymethyl) dodec-2-enedioate
SMILESCCCCCC(=O)OCOC(=O)C=CCCCCCCCCC(=O)OCOC(=O)CCCCC
InChIInChI=1S/C26H44O8/c1-3-5-13-17-23(27)31-21-33-25(29)19-15-11-9-7-8-10-12-16-20-26(30)34-22-32-24(28)18-14-6-4-2/h15,19H,3-14,16-18,20-22H2,1-2H3
InChIKeyYTJZWYALKIXJIK-UHFFFAOYSA-N
MW484.63 g/mol
LogP5.91
Rot. Bonds22

About bis(hexanoyloxymethyl) dodec-2-enedioate

bis(hexanoyloxymethyl) dodec-2-enedioate (PubChem CID 142755686) has the molecular formula C26H44O8 and a molecular weight of 484.63 g/mol. Its IUPAC name is bis(hexanoyloxymethyl) dodec-2-enedioate.

Molecular Properties

Compound Namebis(hexanoyloxymethyl) dodec-2-enedioate
PubChem CID142755686
Molecular FormulaC26H44O8
Molecular Weight484.63 g/mol
Exact Mass484.30
IUPAC Namebis(hexanoyloxymethyl) dodec-2-enedioate
SMILESCCCCCC(=O)OCOC(=O)C=CCCCCCCCCC(=O)OCOC(=O)CCCCC
InChIInChI=1S/C26H44O8/c1-3-5-13-17-23(27)31-21-33-25(29)19-15-11-9-7-8-10-12-16-20-26(30)34-22-32-24(28)18-14-6-4-2/h15,19H,3-14,16-18,20-22H2,1-2H3
InChIKeyYTJZWYALKIXJIK-UHFFFAOYSA-N
XLogP5.91
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-octadec-2-enoate
CID 10913939
ethyl tridec-2-enoate
CID 54010960
octadec-1-enyl tetradecanoate
CID 71417711
heptyl icos-2-enoate
CID 91580884
docos-1-enyl tetradecanoate
CID 141143815
dodecyl octadec-2-enoate
CID 71338613
butyl icos-2-enoate
CID 91561454
ethyl (Z)-icos-9-enoate
CID 72941815
tetratriacontyl icos-2-enoate
CID 175935411
tetradecyl tetradec-2-enoate
CID 71404583
ethyl octadec-8-enoate
CID 71350628
pentadecyl icos-2-enoate
CID 175935360

Frequently Asked Questions

What is the IUPAC name of bis(hexanoyloxymethyl) dodec-2-enedioate?
The IUPAC name of bis(hexanoyloxymethyl) dodec-2-enedioate (CID 142755686) is bis(hexanoyloxymethyl) dodec-2-enedioate.
What is the SMILES notation for bis(hexanoyloxymethyl) dodec-2-enedioate?
The canonical SMILES for bis(hexanoyloxymethyl) dodec-2-enedioate is CCCCCC(=O)OCOC(=O)C=CCCCCCCCCC(=O)OCOC(=O)CCCCC.
What is the InChIKey of bis(hexanoyloxymethyl) dodec-2-enedioate?
The InChIKey is YTJZWYALKIXJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O8/c1-3-5-13-17-23(27)31-21-33-25(29)19-15-11-9-7-8-10-12-16-20-26(30)34-22-32-24(28)18-14-6-4-2/h15,19H,3-14,16-18,20-22H2,1-2H3.
What are the key properties of bis(hexanoyloxymethyl) dodec-2-enedioate?
bis(hexanoyloxymethyl) dodec-2-enedioate has a molecular weight of 484.63 g/mol, XLogP of 5.91, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hexanoyloxymethyl) dodec-2-enedioate is sourced from PubChem (CID 142755686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).