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

C24H44O4 — CID 91694587

IUPAC6-O-[(E)-dec-4-enyl] 1-O-octyl hexanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCCCC(=O)OCCCCCCCC
InChIInChI=1S/C24H44O4/c1-3-5-7-9-11-12-14-18-22-28-24(26)20-16-15-19-23(25)27-21-17-13-10-8-6-4-2/h11-12H,3-10,13-22H2,1-2H3/b12-11+
InChIKeyYRWGVCRWRKABRV-VAWYXSNFSA-N
MW396.61 g/mol
LogP6.91
Rot. Bonds20

About 6-O-[(E)-dec-4-enyl] 1-O-octyl hexanedioate

6-O-[(E)-dec-4-enyl] 1-O-octyl hexanedioate (PubChem CID 91694587) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is 6-O-[(E)-dec-4-enyl] 1-O-octyl hexanedioate.

Molecular Properties

Compound Name6-O-[(E)-dec-4-enyl] 1-O-octyl hexanedioate
PubChem CID91694587
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name6-O-[(E)-dec-4-enyl] 1-O-octyl hexanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCCCC(=O)OCCCCCCCC
InChIInChI=1S/C24H44O4/c1-3-5-7-9-11-12-14-18-22-28-24(26)20-16-15-19-23(25)27-21-17-13-10-8-6-4-2/h11-12H,3-10,13-22H2,1-2H3/b12-11+
InChIKeyYRWGVCRWRKABRV-VAWYXSNFSA-N
XLogP6.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.91
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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Frequently Asked Questions

What is the IUPAC name of 6-O-[(E)-dec-4-enyl] 1-O-octyl hexanedioate?
The IUPAC name of 6-O-[(E)-dec-4-enyl] 1-O-octyl hexanedioate (CID 91694587) is 6-O-[(E)-dec-4-enyl] 1-O-octyl hexanedioate.
What is the SMILES notation for 6-O-[(E)-dec-4-enyl] 1-O-octyl hexanedioate?
The canonical SMILES for 6-O-[(E)-dec-4-enyl] 1-O-octyl hexanedioate is CCCCC/C=C/CCCOC(=O)CCCCC(=O)OCCCCCCCC.
What is the InChIKey of 6-O-[(E)-dec-4-enyl] 1-O-octyl hexanedioate?
The InChIKey is YRWGVCRWRKABRV-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H44O4/c1-3-5-7-9-11-12-14-18-22-28-24(26)20-16-15-19-23(25)27-21-17-13-10-8-6-4-2/h11-12H,3-10,13-22H2,1-2H3/b12-11+.
What are the key properties of 6-O-[(E)-dec-4-enyl] 1-O-octyl hexanedioate?
6-O-[(E)-dec-4-enyl] 1-O-octyl hexanedioate has a molecular weight of 396.61 g/mol, XLogP of 6.91, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[(E)-dec-4-enyl] 1-O-octyl hexanedioate is sourced from PubChem (CID 91694587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).