bis[(E)-tetradec-9-enyl] butanedioate

C32H58O4 — CID 101280867

IUPACbis[(E)-tetradec-9-enyl] butanedioate
SMILESCCCC/C=C/CCCCCCCCOC(=O)CCC(=O)OCCCCCCCC/C=C/CCCC
InChIInChI=1S/C32H58O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-35-31(33)27-28-32(34)36-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h9-12H,3-8,13-30H2,1-2H3/b11-9+,12-10+
InChIKeyQMPKWDXEGHEJEF-WGDLNXRISA-N
MW506.81 g/mol
LogP9.81
Rot. Bonds27

About bis[(E)-tetradec-9-enyl] butanedioate

bis[(E)-tetradec-9-enyl] butanedioate (PubChem CID 101280867) has the molecular formula C32H58O4 and a molecular weight of 506.81 g/mol. Its IUPAC name is bis[(E)-tetradec-9-enyl] butanedioate.

Molecular Properties

Compound Namebis[(E)-tetradec-9-enyl] butanedioate
PubChem CID101280867
Molecular FormulaC32H58O4
Molecular Weight506.81 g/mol
Exact Mass506.43
IUPAC Namebis[(E)-tetradec-9-enyl] butanedioate
SMILESCCCC/C=C/CCCCCCCCOC(=O)CCC(=O)OCCCCCCCC/C=C/CCCC
InChIInChI=1S/C32H58O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-35-31(33)27-28-32(34)36-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h9-12H,3-8,13-30H2,1-2H3/b11-9+,12-10+
InChIKeyQMPKWDXEGHEJEF-WGDLNXRISA-N
XLogP9.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.81
LogP ≤ 59.81
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'}

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Related Compounds

bis[(E)-dodec-7-enyl] butanedioate
CID 101280844
bis[(E)-tridec-5-enyl] butanedioate
CID 101280853
bis[(E)-tridec-6-enyl] butanedioate
CID 101280854
[(E)-octadec-9-enyl] (Z)-tetradec-9-enoate
CID 91750325
hentriacontyl (Z)-tetradec-9-enoate
CID 166098214
tritriacontyl (Z)-tetradec-9-enoate
CID 166098560
octadecyl (E)-hexadec-11-enoate
CID 42607326
octyl (E)-icos-9-enoate
CID 44611210
octadecyl (Z)-hexadec-9-enoate
CID 5365187
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230

Frequently Asked Questions

What is the IUPAC name of bis[(E)-tetradec-9-enyl] butanedioate?
The IUPAC name of bis[(E)-tetradec-9-enyl] butanedioate (CID 101280867) is bis[(E)-tetradec-9-enyl] butanedioate.
What is the SMILES notation for bis[(E)-tetradec-9-enyl] butanedioate?
The canonical SMILES for bis[(E)-tetradec-9-enyl] butanedioate is CCCC/C=C/CCCCCCCCOC(=O)CCC(=O)OCCCCCCCC/C=C/CCCC.
What is the InChIKey of bis[(E)-tetradec-9-enyl] butanedioate?
The InChIKey is QMPKWDXEGHEJEF-WGDLNXRISA-N. The full InChI is InChI=1S/C32H58O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-35-31(33)27-28-32(34)36-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h9-12H,3-8,13-30H2,1-2H3/b11-9+,12-10+.
What are the key properties of bis[(E)-tetradec-9-enyl] butanedioate?
bis[(E)-tetradec-9-enyl] butanedioate has a molecular weight of 506.81 g/mol, XLogP of 9.81, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-tetradec-9-enyl] butanedioate is sourced from PubChem (CID 101280867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).