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

C26H48O4 — CID 91694614

IUPAC4-O-[(E)-dec-4-enyl] 1-O-dodecyl butanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C26H48O4/c1-3-5-7-9-11-13-14-16-18-20-24-30-26(28)22-21-25(27)29-23-19-17-15-12-10-8-6-4-2/h12,15H,3-11,13-14,16-24H2,1-2H3/b15-12+
InChIKeyFOFDZJDSGBAXOG-NTCAYCPXSA-N
MW424.67 g/mol
LogP7.69
Rot. Bonds22

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

4-O-[(E)-dec-4-enyl] 1-O-dodecyl butanedioate (PubChem CID 91694614) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is 4-O-[(E)-dec-4-enyl] 1-O-dodecyl butanedioate.

Molecular Properties

Compound Name4-O-[(E)-dec-4-enyl] 1-O-dodecyl butanedioate
PubChem CID91694614
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Name4-O-[(E)-dec-4-enyl] 1-O-dodecyl butanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C26H48O4/c1-3-5-7-9-11-13-14-16-18-20-24-30-26(28)22-21-25(27)29-23-19-17-15-12-10-8-6-4-2/h12,15H,3-11,13-14,16-24H2,1-2H3/b15-12+
InChIKeyFOFDZJDSGBAXOG-NTCAYCPXSA-N
XLogP7.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.69
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'}

Analyze 4-O-[(E)-dec-4-enyl] 1-O-dodecyl butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-dodecyl butanedioate?
The IUPAC name of 4-O-[(E)-dec-4-enyl] 1-O-dodecyl butanedioate (CID 91694614) is 4-O-[(E)-dec-4-enyl] 1-O-dodecyl butanedioate.
What is the SMILES notation for 4-O-[(E)-dec-4-enyl] 1-O-dodecyl butanedioate?
The canonical SMILES for 4-O-[(E)-dec-4-enyl] 1-O-dodecyl butanedioate is CCCCC/C=C/CCCOC(=O)CCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of 4-O-[(E)-dec-4-enyl] 1-O-dodecyl butanedioate?
The InChIKey is FOFDZJDSGBAXOG-NTCAYCPXSA-N. The full InChI is InChI=1S/C26H48O4/c1-3-5-7-9-11-13-14-16-18-20-24-30-26(28)22-21-25(27)29-23-19-17-15-12-10-8-6-4-2/h12,15H,3-11,13-14,16-24H2,1-2H3/b15-12+.
What are the key properties of 4-O-[(E)-dec-4-enyl] 1-O-dodecyl butanedioate?
4-O-[(E)-dec-4-enyl] 1-O-dodecyl butanedioate has a molecular weight of 424.67 g/mol, XLogP of 7.69, 22 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-dodecyl butanedioate is sourced from PubChem (CID 91694614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).