1-O-(8-chlorooctyl) 4-O-[(E)-dec-4-enyl] butanedioate

C22H39ClO4 — CID 91694611

IUPAC1-O-(8-chlorooctyl) 4-O-[(E)-dec-4-enyl] butanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCC(=O)OCCCCCCCCCl
InChIInChI=1S/C22H39ClO4/c1-2-3-4-5-6-8-11-14-19-26-21(24)16-17-22(25)27-20-15-12-9-7-10-13-18-23/h6,8H,2-5,7,9-20H2,1H3/b8-6+
InChIKeyVZVAUDJLLNYCMX-SOFGYWHQSA-N
MW403.00 g/mol
LogP6.35
Rot. Bonds19

About 1-O-(8-chlorooctyl) 4-O-[(E)-dec-4-enyl] butanedioate

1-O-(8-chlorooctyl) 4-O-[(E)-dec-4-enyl] butanedioate (PubChem CID 91694611) has the molecular formula C22H39ClO4 and a molecular weight of 403.00 g/mol. Its IUPAC name is 1-O-(8-chlorooctyl) 4-O-[(E)-dec-4-enyl] butanedioate.

Molecular Properties

Compound Name1-O-(8-chlorooctyl) 4-O-[(E)-dec-4-enyl] butanedioate
PubChem CID91694611
Molecular FormulaC22H39ClO4
Molecular Weight403.00 g/mol
Exact Mass402.25
IUPAC Name1-O-(8-chlorooctyl) 4-O-[(E)-dec-4-enyl] butanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCC(=O)OCCCCCCCCCl
InChIInChI=1S/C22H39ClO4/c1-2-3-4-5-6-8-11-14-19-26-21(24)16-17-22(25)27-20-15-12-9-7-10-13-18-23/h6,8H,2-5,7,9-20H2,1H3/b8-6+
InChIKeyVZVAUDJLLNYCMX-SOFGYWHQSA-N
XLogP6.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.00
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O-(8-chlorooctyl) 4-O-[(E)-dec-4-enyl] 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

Methyl 12-chloro-cis-9-octadecenoate
CID 15168301
Dioleyl succinate
CID 87257062
Succinic acid, 8-chlorooctyl but-3-en-1-yl ester
CID 91692636
Succinic acid, 8-chlorooctyl pent-4-en-1-yl ester
CID 91694478
Succinic acid, dec-4-enyl nonyl ester
CID 91694526
Succinic acid, dec-4-enyl octyl ester
CID 91694550
Succinic acid, dec-4-enyl heptyl ester
CID 91694551
Succinic acid, dec-4-enyl undecyl ester
CID 91694600
Succinic acid, dec-4-enyl dodecyl ester
CID 91694614
Succinic acid, di(tetradec-11-enyl) ester
CID 91694893
Succinic acid, 8-chlorooctyl trans-hex-3-en-1-yl ester
CID 91697831
Succinic acid, cis-hex-3-enyl decyl ester
CID 91697883

Frequently Asked Questions

What is the IUPAC name of 1-O-(8-chlorooctyl) 4-O-[(E)-dec-4-enyl] butanedioate?
The IUPAC name of 1-O-(8-chlorooctyl) 4-O-[(E)-dec-4-enyl] butanedioate (CID 91694611) is 1-O-(8-chlorooctyl) 4-O-[(E)-dec-4-enyl] butanedioate.
What is the SMILES notation for 1-O-(8-chlorooctyl) 4-O-[(E)-dec-4-enyl] butanedioate?
The canonical SMILES for 1-O-(8-chlorooctyl) 4-O-[(E)-dec-4-enyl] butanedioate is CCCCC/C=C/CCCOC(=O)CCC(=O)OCCCCCCCCCl.
What is the InChIKey of 1-O-(8-chlorooctyl) 4-O-[(E)-dec-4-enyl] butanedioate?
The InChIKey is VZVAUDJLLNYCMX-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H39ClO4/c1-2-3-4-5-6-8-11-14-19-26-21(24)16-17-22(25)27-20-15-12-9-7-10-13-18-23/h6,8H,2-5,7,9-20H2,1H3/b8-6+.
What are the key properties of 1-O-(8-chlorooctyl) 4-O-[(E)-dec-4-enyl] butanedioate?
1-O-(8-chlorooctyl) 4-O-[(E)-dec-4-enyl] butanedioate has a molecular weight of 403.00 g/mol, XLogP of 6.35, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(8-chlorooctyl) 4-O-[(E)-dec-4-enyl] butanedioate is sourced from PubChem (CID 91694611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).