2-O-(2-chloroethyl) 1-O-heptyl benzene-1,2-dicarboxylate

C17H23ClO4 — CID 6424032

IUPAC2-O-(2-chloroethyl) 1-O-heptyl benzene-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccccc1C(=O)OCCCl
InChIInChI=1S/C17H23ClO4/c1-2-3-4-5-8-12-21-16(19)14-9-6-7-10-15(14)17(20)22-13-11-18/h6-7,9-10H,2-5,8,11-13H2,1H3
InChIKeyRKHBWCMWCJMSDX-UHFFFAOYSA-N
MW326.82 g/mol
LogP4.21
Rot. Bonds10

About 2-O-(2-chloroethyl) 1-O-heptyl benzene-1,2-dicarboxylate

2-O-(2-chloroethyl) 1-O-heptyl benzene-1,2-dicarboxylate (PubChem CID 6424032) has the molecular formula C17H23ClO4 and a molecular weight of 326.82 g/mol. Its IUPAC name is 2-O-(2-chloroethyl) 1-O-heptyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-chloroethyl) 1-O-heptyl benzene-1,2-dicarboxylate
PubChem CID6424032
Molecular FormulaC17H23ClO4
Molecular Weight326.82 g/mol
Exact Mass326.13
IUPAC Name2-O-(2-chloroethyl) 1-O-heptyl benzene-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccccc1C(=O)OCCCl
InChIInChI=1S/C17H23ClO4/c1-2-3-4-5-8-12-21-16(19)14-9-6-7-10-15(14)17(20)22-13-11-18/h6-7,9-10H,2-5,8,11-13H2,1H3
InChIKeyRKHBWCMWCJMSDX-UHFFFAOYSA-N
XLogP4.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 54.21
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'}

Analyze 2-O-(2-chloroethyl) 1-O-heptyl benzene-1,2-dicarboxylate 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

2-O-(2-chloroethyl) 1-O-hexyl benzene-1,2-dicarboxylate
CID 6424034
1-O-butyl 2-O-(2-chloroethyl) benzene-1,2-dicarboxylate
CID 6424033
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
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
CID 172705473
CID 172705473

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-chloroethyl) 1-O-heptyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-chloroethyl) 1-O-heptyl benzene-1,2-dicarboxylate (CID 6424032) is 2-O-(2-chloroethyl) 1-O-heptyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-chloroethyl) 1-O-heptyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-chloroethyl) 1-O-heptyl benzene-1,2-dicarboxylate is CCCCCCCOC(=O)c1ccccc1C(=O)OCCCl.
What is the InChIKey of 2-O-(2-chloroethyl) 1-O-heptyl benzene-1,2-dicarboxylate?
The InChIKey is RKHBWCMWCJMSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO4/c1-2-3-4-5-8-12-21-16(19)14-9-6-7-10-15(14)17(20)22-13-11-18/h6-7,9-10H,2-5,8,11-13H2,1H3.
What are the key properties of 2-O-(2-chloroethyl) 1-O-heptyl benzene-1,2-dicarboxylate?
2-O-(2-chloroethyl) 1-O-heptyl benzene-1,2-dicarboxylate has a molecular weight of 326.82 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-chloroethyl) 1-O-heptyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6424032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).