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

C20H28Cl2O4 — CID 91709298

IUPAC5-O-(2,3-dichlorophenyl) 1-O-nonyl pentanedioate
SMILESCCCCCCCCCOC(=O)CCCC(=O)Oc1cccc(Cl)c1Cl
InChIInChI=1S/C20H28Cl2O4/c1-2-3-4-5-6-7-8-15-25-18(23)13-10-14-19(24)26-17-12-9-11-16(21)20(17)22/h9,11-12H,2-8,10,13-15H2,1H3
InChIKeyOKPRSFBPBBNIDL-UHFFFAOYSA-N
MW403.35 g/mol
LogP6.36
Rot. Bonds13

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

5-O-(2,3-dichlorophenyl) 1-O-nonyl pentanedioate (PubChem CID 91709298) has the molecular formula C20H28Cl2O4 and a molecular weight of 403.35 g/mol. Its IUPAC name is 5-O-(2,3-dichlorophenyl) 1-O-nonyl pentanedioate.

Molecular Properties

Compound Name5-O-(2,3-dichlorophenyl) 1-O-nonyl pentanedioate
PubChem CID91709298
Molecular FormulaC20H28Cl2O4
Molecular Weight403.35 g/mol
Exact Mass402.14
IUPAC Name5-O-(2,3-dichlorophenyl) 1-O-nonyl pentanedioate
SMILESCCCCCCCCCOC(=O)CCCC(=O)Oc1cccc(Cl)c1Cl
InChIInChI=1S/C20H28Cl2O4/c1-2-3-4-5-6-7-8-15-25-18(23)13-10-14-19(24)26-17-12-9-11-16(21)20(17)22/h9,11-12H,2-8,10,13-15H2,1H3
InChIKeyOKPRSFBPBBNIDL-UHFFFAOYSA-N
XLogP6.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 56.36
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

5-O-(2,3-dichlorophenyl) 1-O-octyl pentanedioate
CID 91706953
5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate
CID 91708768
10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate
CID 91729717
5-O-(2-propylphenyl) 1-O-tridecyl pentanedioate
CID 91707946
5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate
CID 91707499
5-O-(2,3-dimethylphenyl) 1-O-hexadecyl pentanedioate
CID 91707456
1-O-nonyl 5-O-(2-propylphenyl) pentanedioate
CID 91707940
5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate
CID 91705818
10-O-[(2,3-dichlorophenyl)methyl] 1-O-pentyl decanedioate
CID 91728984
4-O-(2,3-dichlorophenyl) 1-O-dodecyl (E)-but-2-enedioate
CID 91694989
5-O-(2,6-dimethoxyphenyl) 1-O-undecyl pentanedioate
CID 91721536
1-O-pentyl 5-O-(2,3,4,5-tetrachlorophenyl) pentanedioate
CID 91705446

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,3-dichlorophenyl) 1-O-nonyl pentanedioate?
The IUPAC name of 5-O-(2,3-dichlorophenyl) 1-O-nonyl pentanedioate (CID 91709298) is 5-O-(2,3-dichlorophenyl) 1-O-nonyl pentanedioate.
What is the SMILES notation for 5-O-(2,3-dichlorophenyl) 1-O-nonyl pentanedioate?
The canonical SMILES for 5-O-(2,3-dichlorophenyl) 1-O-nonyl pentanedioate is CCCCCCCCCOC(=O)CCCC(=O)Oc1cccc(Cl)c1Cl.
What is the InChIKey of 5-O-(2,3-dichlorophenyl) 1-O-nonyl pentanedioate?
The InChIKey is OKPRSFBPBBNIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Cl2O4/c1-2-3-4-5-6-7-8-15-25-18(23)13-10-14-19(24)26-17-12-9-11-16(21)20(17)22/h9,11-12H,2-8,10,13-15H2,1H3.
What are the key properties of 5-O-(2,3-dichlorophenyl) 1-O-nonyl pentanedioate?
5-O-(2,3-dichlorophenyl) 1-O-nonyl pentanedioate has a molecular weight of 403.35 g/mol, XLogP of 6.36, 13 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-nonyl pentanedioate is sourced from PubChem (CID 91709298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).