2-O-(2,2-dichloroethyl) 1-O-nonyl benzene-1,2-dicarboxylate

C19H26Cl2O4 — CID 91720795

IUPAC2-O-(2,2-dichloroethyl) 1-O-nonyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(Cl)Cl
InChIInChI=1S/C19H26Cl2O4/c1-2-3-4-5-6-7-10-13-24-18(22)15-11-8-9-12-16(15)19(23)25-14-17(20)21/h8-9,11-12,17H,2-7,10,13-14H2,1H3
InChIKeyUGNGSARBXWZPHB-UHFFFAOYSA-N
MW389.32 g/mol
LogP5.55
Rot. Bonds12

About 2-O-(2,2-dichloroethyl) 1-O-nonyl benzene-1,2-dicarboxylate

2-O-(2,2-dichloroethyl) 1-O-nonyl benzene-1,2-dicarboxylate (PubChem CID 91720795) has the molecular formula C19H26Cl2O4 and a molecular weight of 389.32 g/mol. Its IUPAC name is 2-O-(2,2-dichloroethyl) 1-O-nonyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2,2-dichloroethyl) 1-O-nonyl benzene-1,2-dicarboxylate
PubChem CID91720795
Molecular FormulaC19H26Cl2O4
Molecular Weight389.32 g/mol
Exact Mass388.12
IUPAC Name2-O-(2,2-dichloroethyl) 1-O-nonyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(Cl)Cl
InChIInChI=1S/C19H26Cl2O4/c1-2-3-4-5-6-7-10-13-24-18(22)15-11-8-9-12-16(15)19(23)25-14-17(20)21/h8-9,11-12,17H,2-7,10,13-14H2,1H3
InChIKeyUGNGSARBXWZPHB-UHFFFAOYSA-N
XLogP5.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.32
LogP ≤ 55.55
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'}

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Related Compounds

2-O-(2,2-dichloroethyl) 1-O-tridecyl benzene-1,2-dicarboxylate
CID 91720798
2-O-(2-chloropropyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91720302
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
CID 172705473
CID 172705473

Frequently Asked Questions

What is the IUPAC name of 2-O-(2,2-dichloroethyl) 1-O-nonyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2,2-dichloroethyl) 1-O-nonyl benzene-1,2-dicarboxylate (CID 91720795) is 2-O-(2,2-dichloroethyl) 1-O-nonyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2,2-dichloroethyl) 1-O-nonyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2,2-dichloroethyl) 1-O-nonyl benzene-1,2-dicarboxylate is CCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(Cl)Cl.
What is the InChIKey of 2-O-(2,2-dichloroethyl) 1-O-nonyl benzene-1,2-dicarboxylate?
The InChIKey is UGNGSARBXWZPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2O4/c1-2-3-4-5-6-7-10-13-24-18(22)15-11-8-9-12-16(15)19(23)25-14-17(20)21/h8-9,11-12,17H,2-7,10,13-14H2,1H3.
What are the key properties of 2-O-(2,2-dichloroethyl) 1-O-nonyl benzene-1,2-dicarboxylate?
2-O-(2,2-dichloroethyl) 1-O-nonyl benzene-1,2-dicarboxylate has a molecular weight of 389.32 g/mol, XLogP of 5.55, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2,2-dichloroethyl) 1-O-nonyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).