bis[(E)-undec-3-enyl] butanedioate

C26H46O4 — CID 101280833

IUPACbis[(E)-undec-3-enyl] butanedioate
SMILESCCCCCCC/C=C/CCOC(=O)CCC(=O)OCC/C=C/CCCCCCC
InChIInChI=1S/C26H46O4/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/h15-18H,3-14,19-24H2,1-2H3/b17-15+,18-16+
InChIKeyAEXGNAKXCFSPHG-YTEMWHBBSA-N
MW422.65 g/mol
LogP7.47
Rot. Bonds21

About bis[(E)-undec-3-enyl] butanedioate

bis[(E)-undec-3-enyl] butanedioate (PubChem CID 101280833) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is bis[(E)-undec-3-enyl] butanedioate.

Molecular Properties

Compound Namebis[(E)-undec-3-enyl] butanedioate
PubChem CID101280833
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Namebis[(E)-undec-3-enyl] butanedioate
SMILESCCCCCCC/C=C/CCOC(=O)CCC(=O)OCC/C=C/CCCCCCC
InChIInChI=1S/C26H46O4/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/h15-18H,3-14,19-24H2,1-2H3/b17-15+,18-16+
InChIKeyAEXGNAKXCFSPHG-YTEMWHBBSA-N
XLogP7.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.47
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

3,13-Octadecadien-1-ol acetate, (3Z,13Z)-
CID 5363260
Octadecadienyl acetate, (3E,13Z)-
CID 5363259
3,13-Octadecadien-1-ol, 1-acetate, (3Z,13E)-
CID 5363261
Ethyl (4E)-4-tridecenoate
CID 10944557
3,13-Octadecadien-1-ol, 1-acetate, (3E,13E)-
CID 6436680
E-4-hexadecenyl acetate
CID 529846
trans,cis-3,13-Octadecadienyl acetate
CID 62022
Z,Z-4,16-Octadecadien-1-ol acetate
CID 5364627
Succinic acid, 2,2,3,3-tetrafluoropropyl non-3-en-1-yl ester
CID 91692388
Succinic acid, 2,2,3,3-tetrafluoropropyl tetradec-3-en-1-yl ester
CID 91734921
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl tetradec-3-en-1-yl ester
CID 91742248
3Z-Hexadecenyl acetate
CID 6431470

Frequently Asked Questions

What is the IUPAC name of bis[(E)-undec-3-enyl] butanedioate?
The IUPAC name of bis[(E)-undec-3-enyl] butanedioate (CID 101280833) is bis[(E)-undec-3-enyl] butanedioate.
What is the SMILES notation for bis[(E)-undec-3-enyl] butanedioate?
The canonical SMILES for bis[(E)-undec-3-enyl] butanedioate is CCCCCCC/C=C/CCOC(=O)CCC(=O)OCC/C=C/CCCCCCC.
What is the InChIKey of bis[(E)-undec-3-enyl] butanedioate?
The InChIKey is AEXGNAKXCFSPHG-YTEMWHBBSA-N. The full InChI is InChI=1S/C26H46O4/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/h15-18H,3-14,19-24H2,1-2H3/b17-15+,18-16+.
What are the key properties of bis[(E)-undec-3-enyl] butanedioate?
bis[(E)-undec-3-enyl] butanedioate has a molecular weight of 422.65 g/mol, XLogP of 7.47, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-undec-3-enyl] butanedioate is sourced from PubChem (CID 101280833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).