4-O-[(E)-dec-4-enyl] 1-O-undecyl butanedioate

C25H46O4 — CID 91694600

IUPAC4-O-[(E)-dec-4-enyl] 1-O-undecyl butanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCC(=O)OCCCCCCCCCCC
InChIInChI=1S/C25H46O4/c1-3-5-7-9-11-13-15-17-19-23-29-25(27)21-20-24(26)28-22-18-16-14-12-10-8-6-4-2/h12,14H,3-11,13,15-23H2,1-2H3/b14-12+
InChIKeyWGBJGWYTBFZPBR-WYMLVPIESA-N
MW410.64 g/mol
LogP7.30
Rot. Bonds21

About 4-O-[(E)-dec-4-enyl] 1-O-undecyl butanedioate

4-O-[(E)-dec-4-enyl] 1-O-undecyl butanedioate (PubChem CID 91694600) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is 4-O-[(E)-dec-4-enyl] 1-O-undecyl butanedioate.

Molecular Properties

Compound Name4-O-[(E)-dec-4-enyl] 1-O-undecyl butanedioate
PubChem CID91694600
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name4-O-[(E)-dec-4-enyl] 1-O-undecyl butanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCC(=O)OCCCCCCCCCCC
InChIInChI=1S/C25H46O4/c1-3-5-7-9-11-13-15-17-19-23-29-25(27)21-20-24(26)28-22-18-16-14-12-10-8-6-4-2/h12,14H,3-11,13,15-23H2,1-2H3/b14-12+
InChIKeyWGBJGWYTBFZPBR-WYMLVPIESA-N
XLogP7.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 57.30
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

Ethyl Oleate
CID 5363269
11-Tetradecenyl acetate, (11E)-
CID 5367650
Butyl Oleate
CID 5354342
11-Tetradecenyl acetate, (11Z)-
CID 5367692
Ethyl linolenate
CID 5367460
(Z)-9-Tetradecenyl acetate
CID 5364714
9,12-Tetradecadien-1-ol, 1-acetate, (9E,12Z)-
CID 6436633
Ethyl Linoleate
CID 5282184
Decyl Oleate
CID 5363234
Cetyl Oleate
CID 5377655
11-Hexadecenyl acetate, (11Z)-
CID 5364711
Oxacycloheptadec-7-en-2-one
CID 5869600

Frequently Asked Questions

What is the IUPAC name of 4-O-[(E)-dec-4-enyl] 1-O-undecyl butanedioate?
The IUPAC name of 4-O-[(E)-dec-4-enyl] 1-O-undecyl butanedioate (CID 91694600) is 4-O-[(E)-dec-4-enyl] 1-O-undecyl butanedioate.
What is the SMILES notation for 4-O-[(E)-dec-4-enyl] 1-O-undecyl butanedioate?
The canonical SMILES for 4-O-[(E)-dec-4-enyl] 1-O-undecyl butanedioate is CCCCC/C=C/CCCOC(=O)CCC(=O)OCCCCCCCCCCC.
What is the InChIKey of 4-O-[(E)-dec-4-enyl] 1-O-undecyl butanedioate?
The InChIKey is WGBJGWYTBFZPBR-WYMLVPIESA-N. The full InChI is InChI=1S/C25H46O4/c1-3-5-7-9-11-13-15-17-19-23-29-25(27)21-20-24(26)28-22-18-16-14-12-10-8-6-4-2/h12,14H,3-11,13,15-23H2,1-2H3/b14-12+.
What are the key properties of 4-O-[(E)-dec-4-enyl] 1-O-undecyl butanedioate?
4-O-[(E)-dec-4-enyl] 1-O-undecyl butanedioate has a molecular weight of 410.64 g/mol, XLogP of 7.30, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(E)-dec-4-enyl] 1-O-undecyl butanedioate is sourced from PubChem (CID 91694600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).