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

C19H26Cl2O4 — CID 91706953

IUPAC5-O-(2,3-dichlorophenyl) 1-O-octyl pentanedioate
SMILESCCCCCCCCOC(=O)CCCC(=O)Oc1cccc(Cl)c1Cl
InChIInChI=1S/C19H26Cl2O4/c1-2-3-4-5-6-7-14-24-17(22)12-9-13-18(23)25-16-11-8-10-15(20)19(16)21/h8,10-11H,2-7,9,12-14H2,1H3
InChIKeyZLGXNZMSVQQSQI-UHFFFAOYSA-N
MW389.32 g/mol
LogP5.97
Rot. Bonds12

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

5-O-(2,3-dichlorophenyl) 1-O-octyl pentanedioate (PubChem CID 91706953) has the molecular formula C19H26Cl2O4 and a molecular weight of 389.32 g/mol. Its IUPAC name is 5-O-(2,3-dichlorophenyl) 1-O-octyl pentanedioate.

Molecular Properties

Compound Name5-O-(2,3-dichlorophenyl) 1-O-octyl pentanedioate
PubChem CID91706953
Molecular FormulaC19H26Cl2O4
Molecular Weight389.32 g/mol
Exact Mass388.12
IUPAC Name5-O-(2,3-dichlorophenyl) 1-O-octyl pentanedioate
SMILESCCCCCCCCOC(=O)CCCC(=O)Oc1cccc(Cl)c1Cl
InChIInChI=1S/C19H26Cl2O4/c1-2-3-4-5-6-7-14-24-17(22)12-9-13-18(23)25-16-11-8-10-15(20)19(16)21/h8,10-11H,2-7,9,12-14H2,1H3
InChIKeyZLGXNZMSVQQSQI-UHFFFAOYSA-N
XLogP5.97
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 ≤ 55.97
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-nonyl pentanedioate
CID 91709298
5-O-(2,3-dichlorophenyl) 1-O-pentyl pentanedioate
CID 91708768
10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate
CID 91729717
5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate
CID 91707499
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-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate
CID 91705818
4-O-(2,3-dichlorophenyl) 1-O-dodecyl (E)-but-2-enedioate
CID 91694989
10-O-[(2,3-dichlorophenyl)methyl] 1-O-pentyl decanedioate
CID 91728984
1-O-pentyl 5-O-(2,3,4,5-tetrachlorophenyl) pentanedioate
CID 91705446
1-O-dodecyl 6-O-(2,3,6-trichlorophenyl) hexanedioate
CID 91713645

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,3-dichlorophenyl) 1-O-octyl pentanedioate?
The IUPAC name of 5-O-(2,3-dichlorophenyl) 1-O-octyl pentanedioate (CID 91706953) is 5-O-(2,3-dichlorophenyl) 1-O-octyl pentanedioate.
What is the SMILES notation for 5-O-(2,3-dichlorophenyl) 1-O-octyl pentanedioate?
The canonical SMILES for 5-O-(2,3-dichlorophenyl) 1-O-octyl pentanedioate is CCCCCCCCOC(=O)CCCC(=O)Oc1cccc(Cl)c1Cl.
What is the InChIKey of 5-O-(2,3-dichlorophenyl) 1-O-octyl pentanedioate?
The InChIKey is ZLGXNZMSVQQSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2O4/c1-2-3-4-5-6-7-14-24-17(22)12-9-13-18(23)25-16-11-8-10-15(20)19(16)21/h8,10-11H,2-7,9,12-14H2,1H3.
What are the key properties of 5-O-(2,3-dichlorophenyl) 1-O-octyl pentanedioate?
5-O-(2,3-dichlorophenyl) 1-O-octyl pentanedioate has a molecular weight of 389.32 g/mol, XLogP of 5.97, 12 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-octyl pentanedioate is sourced from PubChem (CID 91706953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).