5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-ethyl pentanedioate

C15H19ClO4 — CID 91718284

IUPAC5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-ethyl pentanedioate
SMILESCCOC(=O)CCCC(=O)OCc1ccc(CCl)cc1
InChIInChI=1S/C15H19ClO4/c1-2-19-14(17)4-3-5-15(18)20-11-13-8-6-12(10-16)7-9-13/h6-9H,2-5,10-11H2,1H3
InChIKeyZCCBBNJAMJFPBI-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.20
Rot. Bonds8

About 5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-ethyl pentanedioate

5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-ethyl pentanedioate (PubChem CID 91718284) has the molecular formula C15H19ClO4 and a molecular weight of 298.77 g/mol. Its IUPAC name is 5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-ethyl pentanedioate.

Molecular Properties

Compound Name5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-ethyl pentanedioate
PubChem CID91718284
Molecular FormulaC15H19ClO4
Molecular Weight298.77 g/mol
Exact Mass298.10
IUPAC Name5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-ethyl pentanedioate
SMILESCCOC(=O)CCCC(=O)OCc1ccc(CCl)cc1
InChIInChI=1S/C15H19ClO4/c1-2-19-14(17)4-3-5-15(18)20-11-13-8-6-12(10-16)7-9-13/h6-9H,2-5,10-11H2,1H3
InChIKeyZCCBBNJAMJFPBI-UHFFFAOYSA-N
XLogP3.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-ethyl pentanedioate?
The IUPAC name of 5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-ethyl pentanedioate (CID 91718284) is 5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-ethyl pentanedioate.
What is the SMILES notation for 5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-ethyl pentanedioate?
The canonical SMILES for 5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-ethyl pentanedioate is CCOC(=O)CCCC(=O)OCc1ccc(CCl)cc1.
What is the InChIKey of 5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-ethyl pentanedioate?
The InChIKey is ZCCBBNJAMJFPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4/c1-2-19-14(17)4-3-5-15(18)20-11-13-8-6-12(10-16)7-9-13/h6-9H,2-5,10-11H2,1H3.
What are the key properties of 5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-ethyl pentanedioate?
5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-ethyl pentanedioate has a molecular weight of 298.77 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-ethyl pentanedioate is sourced from PubChem (CID 91718284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).