5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate

C13H15ClO4 — CID 91718068

IUPAC5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate
SMILESCCOC(=O)CCCC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO4/c1-2-17-12(15)4-3-5-13(16)18-11-8-6-10(14)7-9-11/h6-9H,2-5H2,1H3
InChIKeyFYKIEMRIEBPPDA-UHFFFAOYSA-N
MW270.71 g/mol
LogP2.98
Rot. Bonds6

About 5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate

5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate (PubChem CID 91718068) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is 5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate.

Molecular Properties

Compound Name5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate
PubChem CID91718068
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Name5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate
SMILESCCOC(=O)CCCC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO4/c1-2-17-12(15)4-3-5-13(16)18-11-8-6-10(14)7-9-11/h6-9H,2-5H2,1H3
InChIKeyFYKIEMRIEBPPDA-UHFFFAOYSA-N
XLogP2.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl) pentanoate
CID 532709
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
ethyl 4-[(4-chlorophenyl)methoxy]butanoate
CID 71343720
(4-propylphenyl) 4-(4-chlorophenoxy)butanoate
CID 19184295
[4-(4-chlorophenoxy)phenyl] ethyl carbonate
CID 146594129
bis(4-methylphenyl) hexanedioate
CID 521615
ethyl 6-amino-6-(4-chlorophenyl)hexanoate
CID 60860824
6-O-(2-chloro-5-methylphenyl) 1-O-ethyl hexanedioate
CID 91704853

Frequently Asked Questions

What is the IUPAC name of 5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate?
The IUPAC name of 5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate (CID 91718068) is 5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate.
What is the SMILES notation for 5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate?
The canonical SMILES for 5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate is CCOC(=O)CCCC(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of 5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate?
The InChIKey is FYKIEMRIEBPPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c1-2-17-12(15)4-3-5-13(16)18-11-8-6-10(14)7-9-11/h6-9H,2-5H2,1H3.
What are the key properties of 5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate?
5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate has a molecular weight of 270.71 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate is sourced from PubChem (CID 91718068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).