bis[(E)-undec-2-enyl] (E)-but-2-enedioate

C26H44O4 — CID 91701287

IUPACbis[(E)-undec-2-enyl] (E)-but-2-enedioate
SMILESCCCCCCCC/C=C/COC(=O)/C=C/C(=O)OC/C=C/CCCCCCCC
InChIInChI=1S/C26H44O4/c1-3-5-7-9-11-13-15-17-19-23-29-25(27)21-22-26(28)30-24-20-18-16-14-12-10-8-6-4-2/h17-22H,3-16,23-24H2,1-2H3/b19-17+,20-18+,22-21+
InChIKeyBCAYYJMUXSRCAY-LGDRZHBPSA-N
MW420.63 g/mol
LogP7.24
Rot. Bonds20

About bis[(E)-undec-2-enyl] (E)-but-2-enedioate

bis[(E)-undec-2-enyl] (E)-but-2-enedioate (PubChem CID 91701287) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is bis[(E)-undec-2-enyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[(E)-undec-2-enyl] (E)-but-2-enedioate
PubChem CID91701287
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Namebis[(E)-undec-2-enyl] (E)-but-2-enedioate
SMILESCCCCCCCC/C=C/COC(=O)/C=C/C(=O)OC/C=C/CCCCCCCC
InChIInChI=1S/C26H44O4/c1-3-5-7-9-11-13-15-17-19-23-29-25(27)21-22-26(28)30-24-20-18-16-14-12-10-8-6-4-2/h17-22H,3-16,23-24H2,1-2H3/b19-17+,20-18+,22-21+
InChIKeyBCAYYJMUXSRCAY-LGDRZHBPSA-N
XLogP7.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 4-O-[(E)-undec-2-enyl] (E)-but-2-enedioate
CID 91713017
dec-2-enyl dec-2-enoate
CID 74409769
1-O-[(E)-dodec-2-enyl] 4-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91701294
bis[(E)-octadec-9-enyl] (E)-but-2-enedioate
CID 6436864
bis[(Z)-hex-2-enyl] (E)-but-2-enedioate
CID 24805711
bis[(E)-pentadec-2-enyl] butanedioate
CID 87799324
bis(dodec-7-enyl) (Z)-but-2-enedioate
CID 175499448
[(2E,8Z)-tetradeca-2,8-dienyl] acetate
CID 177398223
[(E)-oct-2-enyl] carbamate
CID 87240762
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
oct-2-enyl hexadecanoate
CID 154498237
prop-2-enyl oct-2-enoate
CID 3023736

Frequently Asked Questions

What is the IUPAC name of bis[(E)-undec-2-enyl] (E)-but-2-enedioate?
The IUPAC name of bis[(E)-undec-2-enyl] (E)-but-2-enedioate (CID 91701287) is bis[(E)-undec-2-enyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[(E)-undec-2-enyl] (E)-but-2-enedioate?
The canonical SMILES for bis[(E)-undec-2-enyl] (E)-but-2-enedioate is CCCCCCCC/C=C/COC(=O)/C=C/C(=O)OC/C=C/CCCCCCCC.
What is the InChIKey of bis[(E)-undec-2-enyl] (E)-but-2-enedioate?
The InChIKey is BCAYYJMUXSRCAY-LGDRZHBPSA-N. The full InChI is InChI=1S/C26H44O4/c1-3-5-7-9-11-13-15-17-19-23-29-25(27)21-22-26(28)30-24-20-18-16-14-12-10-8-6-4-2/h17-22H,3-16,23-24H2,1-2H3/b19-17+,20-18+,22-21+.
What are the key properties of bis[(E)-undec-2-enyl] (E)-but-2-enedioate?
bis[(E)-undec-2-enyl] (E)-but-2-enedioate has a molecular weight of 420.63 g/mol, XLogP of 7.24, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-undec-2-enyl] (E)-but-2-enedioate is sourced from PubChem (CID 91701287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).