10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate

C21H30Cl2O4 — CID 91729248

IUPAC10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate
SMILESCCCCCOC(=O)CCCCCCCCC(=O)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H30Cl2O4/c1-2-3-10-15-26-20(24)11-8-6-4-5-7-9-12-21(25)27-19-16-17(22)13-14-18(19)23/h13-14,16H,2-12,15H2,1H3
InChIKeyZDXISRHRTHXINS-UHFFFAOYSA-N
MW417.37 g/mol
LogP6.75
Rot. Bonds14

About 10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate

10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate (PubChem CID 91729248) has the molecular formula C21H30Cl2O4 and a molecular weight of 417.37 g/mol. Its IUPAC name is 10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate.

Molecular Properties

Compound Name10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate
PubChem CID91729248
Molecular FormulaC21H30Cl2O4
Molecular Weight417.37 g/mol
Exact Mass416.15
IUPAC Name10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate
SMILESCCCCCOC(=O)CCCCCCCCC(=O)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C21H30Cl2O4/c1-2-3-10-15-26-20(24)11-8-6-4-5-7-9-12-21(25)27-19-16-17(22)13-14-18(19)23/h13-14,16H,2-12,15H2,1H3
InChIKeyZDXISRHRTHXINS-UHFFFAOYSA-N
XLogP6.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.37
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-O-(2-chloro-5-methylphenyl) 1-O-hexyl decanedioate
CID 91729364
6-O-(2-chloro-5-methylphenyl) 1-O-octyl hexanedioate
CID 91713504
5-O-(2-chloro-5-methylphenyl) 1-O-tridecyl pentanedioate
CID 91708002
10-O-(4-chloro-2-methylphenyl) 1-O-undecyl decanedioate
CID 91728971
1-O-dodecyl 6-O-(2,4,5-trichlorophenyl) hexanedioate
CID 91713643
4-O-(2-chloro-5-methylphenyl) 1-O-tetradecyl butanedioate
CID 91701653
4-O-(2-chloro-5-methylphenyl) 1-O-hexyl butanedioate
CID 91702491
10-O-[(2,5-dichlorophenyl)methyl] 1-O-octyl decanedioate
CID 91728994
10-O-(2,5-dichlorophenyl) 1-O-(2-methylpropyl) decanedioate
CID 91729193
10-O-(2,4-dichlorophenyl) 1-O-propyl decanedioate
CID 91736263
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617

Frequently Asked Questions

What is the IUPAC name of 10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate?
The IUPAC name of 10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate (CID 91729248) is 10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate.
What is the SMILES notation for 10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate?
The canonical SMILES for 10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate is CCCCCOC(=O)CCCCCCCCC(=O)Oc1cc(Cl)ccc1Cl.
What is the InChIKey of 10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate?
The InChIKey is ZDXISRHRTHXINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30Cl2O4/c1-2-3-10-15-26-20(24)11-8-6-4-5-7-9-12-21(25)27-19-16-17(22)13-14-18(19)23/h13-14,16H,2-12,15H2,1H3.
What are the key properties of 10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate?
10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate has a molecular weight of 417.37 g/mol, XLogP of 6.75, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate is sourced from PubChem (CID 91729248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).