bis[(E)-tridec-6-enyl] butanedioate

C30H54O4 — CID 101280854

IUPACbis[(E)-tridec-6-enyl] butanedioate
SMILESCCCCCC/C=C/CCCCCOC(=O)CCC(=O)OCCCCC/C=C/CCCCCC
InChIInChI=1S/C30H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-27-33-29(31)25-26-30(32)34-28-24-22-20-18-16-14-12-10-8-6-4-2/h13-16H,3-12,17-28H2,1-2H3/b15-13+,16-14+
InChIKeyMZQHEZQOFVWZPH-WXUKJITCSA-N
MW478.76 g/mol
LogP9.03
Rot. Bonds25

About bis[(E)-tridec-6-enyl] butanedioate

bis[(E)-tridec-6-enyl] butanedioate (PubChem CID 101280854) has the molecular formula C30H54O4 and a molecular weight of 478.76 g/mol. Its IUPAC name is bis[(E)-tridec-6-enyl] butanedioate.

Molecular Properties

Compound Namebis[(E)-tridec-6-enyl] butanedioate
PubChem CID101280854
Molecular FormulaC30H54O4
Molecular Weight478.76 g/mol
Exact Mass478.40
IUPAC Namebis[(E)-tridec-6-enyl] butanedioate
SMILESCCCCCC/C=C/CCCCCOC(=O)CCC(=O)OCCCCC/C=C/CCCCCC
InChIInChI=1S/C30H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-27-33-29(31)25-26-30(32)34-28-24-22-20-18-16-14-12-10-8-6-4-2/h13-16H,3-12,17-28H2,1-2H3/b15-13+,16-14+
InChIKeyMZQHEZQOFVWZPH-WXUKJITCSA-N
XLogP9.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.76
LogP ≤ 59.03
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)-tridec-5-enyl] butanedioate
CID 101280853
bis[(E)-tetradec-9-enyl] butanedioate
CID 101280867
bis[(E)-dodec-7-enyl] butanedioate
CID 101280844
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
tetracosyl (Z)-icos-11-enoate
CID 72710761
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
CID 5364639

Frequently Asked Questions

What is the IUPAC name of bis[(E)-tridec-6-enyl] butanedioate?
The IUPAC name of bis[(E)-tridec-6-enyl] butanedioate (CID 101280854) is bis[(E)-tridec-6-enyl] butanedioate.
What is the SMILES notation for bis[(E)-tridec-6-enyl] butanedioate?
The canonical SMILES for bis[(E)-tridec-6-enyl] butanedioate is CCCCCC/C=C/CCCCCOC(=O)CCC(=O)OCCCCC/C=C/CCCCCC.
What is the InChIKey of bis[(E)-tridec-6-enyl] butanedioate?
The InChIKey is MZQHEZQOFVWZPH-WXUKJITCSA-N. The full InChI is InChI=1S/C30H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-27-33-29(31)25-26-30(32)34-28-24-22-20-18-16-14-12-10-8-6-4-2/h13-16H,3-12,17-28H2,1-2H3/b15-13+,16-14+.
What are the key properties of bis[(E)-tridec-6-enyl] butanedioate?
bis[(E)-tridec-6-enyl] butanedioate has a molecular weight of 478.76 g/mol, XLogP of 9.03, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-tridec-6-enyl] butanedioate is sourced from PubChem (CID 101280854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).