bis[(E)-octadec-9-enyl] (E)-but-2-enedioate

C40H72O4 — CID 6436864

IUPACbis[(E)-octadec-9-enyl] (E)-but-2-enedioate
SMILESCCCCCCCC/C=C/CCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C40H72O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43-39(41)35-36-40(42)44-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-36H,3-16,21-34,37-38H2,1-2H3/b19-17+,20-18+,36-35+
InChIKeyKRFDIKFDEHAOAL-TUPMUJHOSA-N
MW617.01 g/mol
LogP12.70
Rot. Bonds34

About bis[(E)-octadec-9-enyl] (E)-but-2-enedioate

bis[(E)-octadec-9-enyl] (E)-but-2-enedioate (PubChem CID 6436864) has the molecular formula C40H72O4 and a molecular weight of 617.01 g/mol. Its IUPAC name is bis[(E)-octadec-9-enyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[(E)-octadec-9-enyl] (E)-but-2-enedioate
PubChem CID6436864
Molecular FormulaC40H72O4
Molecular Weight617.01 g/mol
Exact Mass616.54
IUPAC Namebis[(E)-octadec-9-enyl] (E)-but-2-enedioate
SMILESCCCCCCCC/C=C/CCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C40H72O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43-39(41)35-36-40(42)44-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-36H,3-16,21-34,37-38H2,1-2H3/b19-17+,20-18+,36-35+
InChIKeyKRFDIKFDEHAOAL-TUPMUJHOSA-N
XLogP12.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.01
LogP ≤ 512.70
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

bis(dodec-7-enyl) (Z)-but-2-enedioate
CID 175499448
heptyl icos-2-enoate
CID 91580884
dodecyl octadec-2-enoate
CID 71338613
tetratriacontyl icos-2-enoate
CID 175935411
tetradecyl tetradec-2-enoate
CID 71404583
pentadecyl icos-2-enoate
CID 175935360
(Z)-4-dodec-7-enoxy-4-oxobut-2-enoic acid
CID 156869813
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dihexyl (Z)-but-2-enedioate
CID 5271573
dioctyl but-2-enedioate
CID 18011
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346

Frequently Asked Questions

What is the IUPAC name of bis[(E)-octadec-9-enyl] (E)-but-2-enedioate?
The IUPAC name of bis[(E)-octadec-9-enyl] (E)-but-2-enedioate (CID 6436864) is bis[(E)-octadec-9-enyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[(E)-octadec-9-enyl] (E)-but-2-enedioate?
The canonical SMILES for bis[(E)-octadec-9-enyl] (E)-but-2-enedioate is CCCCCCCC/C=C/CCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of bis[(E)-octadec-9-enyl] (E)-but-2-enedioate?
The InChIKey is KRFDIKFDEHAOAL-TUPMUJHOSA-N. The full InChI is InChI=1S/C40H72O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-43-39(41)35-36-40(42)44-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-36H,3-16,21-34,37-38H2,1-2H3/b19-17+,20-18+,36-35+.
What are the key properties of bis[(E)-octadec-9-enyl] (E)-but-2-enedioate?
bis[(E)-octadec-9-enyl] (E)-but-2-enedioate has a molecular weight of 617.01 g/mol, XLogP of 12.70, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-octadec-9-enyl] (E)-but-2-enedioate is sourced from PubChem (CID 6436864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).