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

C22H40O4 — CID 91694550

IUPAC4-O-[(E)-dec-4-enyl] 1-O-octyl butanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCC(=O)OCCCCCCCC
InChIInChI=1S/C22H40O4/c1-3-5-7-9-11-12-14-16-20-26-22(24)18-17-21(23)25-19-15-13-10-8-6-4-2/h11-12H,3-10,13-20H2,1-2H3/b12-11+
InChIKeySDVBLCZRKGAYHQ-VAWYXSNFSA-N
MW368.56 g/mol
LogP6.13
Rot. Bonds18

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

4-O-[(E)-dec-4-enyl] 1-O-octyl butanedioate (PubChem CID 91694550) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 4-O-[(E)-dec-4-enyl] 1-O-octyl butanedioate.

Molecular Properties

Compound Name4-O-[(E)-dec-4-enyl] 1-O-octyl butanedioate
PubChem CID91694550
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name4-O-[(E)-dec-4-enyl] 1-O-octyl butanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCC(=O)OCCCCCCCC
InChIInChI=1S/C22H40O4/c1-3-5-7-9-11-12-14-16-20-26-22(24)18-17-21(23)25-19-15-13-10-8-6-4-2/h11-12H,3-10,13-20H2,1-2H3/b12-11+
InChIKeySDVBLCZRKGAYHQ-VAWYXSNFSA-N
XLogP6.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.13
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-octyl butanedioate?
The IUPAC name of 4-O-[(E)-dec-4-enyl] 1-O-octyl butanedioate (CID 91694550) is 4-O-[(E)-dec-4-enyl] 1-O-octyl butanedioate.
What is the SMILES notation for 4-O-[(E)-dec-4-enyl] 1-O-octyl butanedioate?
The canonical SMILES for 4-O-[(E)-dec-4-enyl] 1-O-octyl butanedioate is CCCCC/C=C/CCCOC(=O)CCC(=O)OCCCCCCCC.
What is the InChIKey of 4-O-[(E)-dec-4-enyl] 1-O-octyl butanedioate?
The InChIKey is SDVBLCZRKGAYHQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H40O4/c1-3-5-7-9-11-12-14-16-20-26-22(24)18-17-21(23)25-19-15-13-10-8-6-4-2/h11-12H,3-10,13-20H2,1-2H3/b12-11+.
What are the key properties of 4-O-[(E)-dec-4-enyl] 1-O-octyl butanedioate?
4-O-[(E)-dec-4-enyl] 1-O-octyl butanedioate has a molecular weight of 368.56 g/mol, XLogP of 6.13, 18 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-octyl butanedioate is sourced from PubChem (CID 91694550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).