5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate

C16H20Cl2O4 — CID 91708768

IUPAC5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate
SMILESCCCCCOC(=O)CCCC(=O)Oc1cccc(Cl)c1Cl
InChIInChI=1S/C16H20Cl2O4/c1-2-3-4-11-21-14(19)9-6-10-15(20)22-13-8-5-7-12(17)16(13)18/h5,7-8H,2-4,6,9-11H2,1H3
InChIKeyVTJYUENXVGAJQL-UHFFFAOYSA-N
MW347.24 g/mol
LogP4.80
Rot. Bonds9

About 5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate

5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate (PubChem CID 91708768) has the molecular formula C16H20Cl2O4 and a molecular weight of 347.24 g/mol. Its IUPAC name is 5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate.

Molecular Properties

Compound Name5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate
PubChem CID91708768
Molecular FormulaC16H20Cl2O4
Molecular Weight347.24 g/mol
Exact Mass346.07
IUPAC Name5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate
SMILESCCCCCOC(=O)CCCC(=O)Oc1cccc(Cl)c1Cl
InChIInChI=1S/C16H20Cl2O4/c1-2-3-4-11-21-14(19)9-6-10-15(20)22-13-8-5-7-12(17)16(13)18/h5,7-8H,2-4,6,9-11H2,1H3
InChIKeyVTJYUENXVGAJQL-UHFFFAOYSA-N
XLogP4.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 54.80
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'}

Analyze 5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate 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

5-O-(2,3-dichlorophenyl) 1-O-octyl pentanedioate
CID 91706953
5-O-(2,3-dichlorophenyl) 1-O-nonyl pentanedioate
CID 91709298
10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate
CID 91729717
1-O-pentyl 5-O-(2,3,4,5-tetrachlorophenyl) pentanedioate
CID 91705446
5-O-(2,3-dimethylphenyl) 1-O-pentyl pentanedioate
CID 91707487
1-O-pentyl 5-O-(2,4,5-trichlorophenyl) pentanedioate
CID 91708765
5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate
CID 91707946
5-O-(2,3-dimethylphenyl) 1-O-hexadecyl pentanedioate
CID 91707456
1-O-nonyl 5-O-(2-propylphenyl) pentanedioate
CID 91707940
5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate
CID 91707499
5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate
CID 91705818
4-O-(2,3-dichlorophenyl) 1-O-dodecyl (E)-but-2-enedioate
CID 91694989

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate?
The IUPAC name of 5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate (CID 91708768) is 5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate.
What is the SMILES notation for 5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate?
The canonical SMILES for 5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate is CCCCCOC(=O)CCCC(=O)Oc1cccc(Cl)c1Cl.
What is the InChIKey of 5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate?
The InChIKey is VTJYUENXVGAJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2O4/c1-2-3-4-11-21-14(19)9-6-10-15(20)22-13-8-5-7-12(17)16(13)18/h5,7-8H,2-4,6,9-11H2,1H3.
What are the key properties of 5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate?
5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate has a molecular weight of 347.24 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate is sourced from PubChem (CID 91708768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).