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

C23H42O4 — CID 91694526

IUPAC4-O-[(E)-dec-4-enyl] 1-O-nonyl butanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCC(=O)OCCCCCCCCC
InChIInChI=1S/C23H42O4/c1-3-5-7-9-11-13-15-17-21-27-23(25)19-18-22(24)26-20-16-14-12-10-8-6-4-2/h11,13H,3-10,12,14-21H2,1-2H3/b13-11+
InChIKeyXKDDNNDEPTVVIJ-ACCUITESSA-N
MW382.59 g/mol
LogP6.52
Rot. Bonds19

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

4-O-[(E)-dec-4-enyl] 1-O-nonyl butanedioate (PubChem CID 91694526) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is 4-O-[(E)-dec-4-enyl] 1-O-nonyl butanedioate.

Molecular Properties

Compound Name4-O-[(E)-dec-4-enyl] 1-O-nonyl butanedioate
PubChem CID91694526
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name4-O-[(E)-dec-4-enyl] 1-O-nonyl butanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCC(=O)OCCCCCCCCC
InChIInChI=1S/C23H42O4/c1-3-5-7-9-11-13-15-17-21-27-23(25)19-18-22(24)26-20-16-14-12-10-8-6-4-2/h11,13H,3-10,12,14-21H2,1-2H3/b13-11+
InChIKeyXKDDNNDEPTVVIJ-ACCUITESSA-N
XLogP6.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.52
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-nonyl butanedioate?
The IUPAC name of 4-O-[(E)-dec-4-enyl] 1-O-nonyl butanedioate (CID 91694526) is 4-O-[(E)-dec-4-enyl] 1-O-nonyl butanedioate.
What is the SMILES notation for 4-O-[(E)-dec-4-enyl] 1-O-nonyl butanedioate?
The canonical SMILES for 4-O-[(E)-dec-4-enyl] 1-O-nonyl butanedioate is CCCCC/C=C/CCCOC(=O)CCC(=O)OCCCCCCCCC.
What is the InChIKey of 4-O-[(E)-dec-4-enyl] 1-O-nonyl butanedioate?
The InChIKey is XKDDNNDEPTVVIJ-ACCUITESSA-N. The full InChI is InChI=1S/C23H42O4/c1-3-5-7-9-11-13-15-17-21-27-23(25)19-18-22(24)26-20-16-14-12-10-8-6-4-2/h11,13H,3-10,12,14-21H2,1-2H3/b13-11+.
What are the key properties of 4-O-[(E)-dec-4-enyl] 1-O-nonyl butanedioate?
4-O-[(E)-dec-4-enyl] 1-O-nonyl butanedioate has a molecular weight of 382.59 g/mol, XLogP of 6.52, 19 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-nonyl butanedioate is sourced from PubChem (CID 91694526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).