1-O-butyl 10-O-[2-(2,4-dichlorophenyl)ethyl] decanedioate

C22H32Cl2O4 — CID 91726151

IUPAC1-O-butyl 10-O-[2-(2,4-dichlorophenyl)ethyl] decanedioate
SMILESCCCCOC(=O)CCCCCCCCC(=O)OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H32Cl2O4/c1-2-3-15-27-21(25)10-8-6-4-5-7-9-11-22(26)28-16-14-18-12-13-19(23)17-20(18)24/h12-13,17H,2-11,14-16H2,1H3
InChIKeyQMSAEDXNXKFLTA-UHFFFAOYSA-N
MW431.40 g/mol
LogP6.54
Rot. Bonds15

About 1-O-butyl 10-O-[2-(2,4-dichlorophenyl)ethyl] decanedioate

1-O-butyl 10-O-[2-(2,4-dichlorophenyl)ethyl] decanedioate (PubChem CID 91726151) has the molecular formula C22H32Cl2O4 and a molecular weight of 431.40 g/mol. Its IUPAC name is 1-O-butyl 10-O-[2-(2,4-dichlorophenyl)ethyl] decanedioate.

Molecular Properties

Compound Name1-O-butyl 10-O-[2-(2,4-dichlorophenyl)ethyl] decanedioate
PubChem CID91726151
Molecular FormulaC22H32Cl2O4
Molecular Weight431.40 g/mol
Exact Mass430.17
IUPAC Name1-O-butyl 10-O-[2-(2,4-dichlorophenyl)ethyl] decanedioate
SMILESCCCCOC(=O)CCCCCCCCC(=O)OCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H32Cl2O4/c1-2-3-15-27-21(25)10-8-6-4-5-7-9-11-22(26)28-16-14-18-12-13-19(23)17-20(18)24/h12-13,17H,2-11,14-16H2,1H3
InChIKeyQMSAEDXNXKFLTA-UHFFFAOYSA-N
XLogP6.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.40
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-butyl 10-O-[2-(2-chlorophenyl)ethyl] decanedioate
CID 91715987
10-O-[(2,5-dichlorophenyl)methyl] 1-O-octyl decanedioate
CID 91728994
10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate
CID 91729248
10-O-[(2,5-dichlorophenyl)methyl] 1-O-propyl decanedioate
CID 91729099
10-O-(2,4-dichlorophenyl) 1-O-propyl decanedioate
CID 91736263
2-(4-chlorophenoxy)ethyl hexanoate
CID 13257641
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
5-O-[(2,5-dichlorophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708376
butyl 3-(4-chlorophenyl)propanoate
CID 24808099
dibutyl heptadecanedioate
CID 87117348
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 10-O-[2-(2,4-dichlorophenyl)ethyl] decanedioate?
The IUPAC name of 1-O-butyl 10-O-[2-(2,4-dichlorophenyl)ethyl] decanedioate (CID 91726151) is 1-O-butyl 10-O-[2-(2,4-dichlorophenyl)ethyl] decanedioate.
What is the SMILES notation for 1-O-butyl 10-O-[2-(2,4-dichlorophenyl)ethyl] decanedioate?
The canonical SMILES for 1-O-butyl 10-O-[2-(2,4-dichlorophenyl)ethyl] decanedioate is CCCCOC(=O)CCCCCCCCC(=O)OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-O-butyl 10-O-[2-(2,4-dichlorophenyl)ethyl] decanedioate?
The InChIKey is QMSAEDXNXKFLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32Cl2O4/c1-2-3-15-27-21(25)10-8-6-4-5-7-9-11-22(26)28-16-14-18-12-13-19(23)17-20(18)24/h12-13,17H,2-11,14-16H2,1H3.
What are the key properties of 1-O-butyl 10-O-[2-(2,4-dichlorophenyl)ethyl] decanedioate?
1-O-butyl 10-O-[2-(2,4-dichlorophenyl)ethyl] decanedioate has a molecular weight of 431.40 g/mol, XLogP of 6.54, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 10-O-[2-(2,4-dichlorophenyl)ethyl] decanedioate is sourced from PubChem (CID 91726151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).