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

C17H23ClO4 — CID 91707959

IUPAC1-O-butyl 5-O-[[4-(chloromethyl)phenyl]methyl] pentanedioate
SMILESCCCCOC(=O)CCCC(=O)OCc1ccc(CCl)cc1
InChIInChI=1S/C17H23ClO4/c1-2-3-11-21-16(19)5-4-6-17(20)22-13-15-9-7-14(12-18)8-10-15/h7-10H,2-6,11-13H2,1H3
InChIKeyWJDQTMGBOCTRQT-UHFFFAOYSA-N
MW326.82 g/mol
LogP3.98
Rot. Bonds10

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

1-O-butyl 5-O-[[4-(chloromethyl)phenyl]methyl] pentanedioate (PubChem CID 91707959) has the molecular formula C17H23ClO4 and a molecular weight of 326.82 g/mol. Its IUPAC name is 1-O-butyl 5-O-[[4-(chloromethyl)phenyl]methyl] pentanedioate.

Molecular Properties

Compound Name1-O-butyl 5-O-[[4-(chloromethyl)phenyl]methyl] pentanedioate
PubChem CID91707959
Molecular FormulaC17H23ClO4
Molecular Weight326.82 g/mol
Exact Mass326.13
IUPAC Name1-O-butyl 5-O-[[4-(chloromethyl)phenyl]methyl] pentanedioate
SMILESCCCCOC(=O)CCCC(=O)OCc1ccc(CCl)cc1
InChIInChI=1S/C17H23ClO4/c1-2-3-11-21-16(19)5-4-6-17(20)22-13-15-9-7-14(12-18)8-10-15/h7-10H,2-6,11-13H2,1H3
InChIKeyWJDQTMGBOCTRQT-UHFFFAOYSA-N
XLogP3.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 5-O-[[4-(chloromethyl)phenyl]methyl] pentanedioate?
The IUPAC name of 1-O-butyl 5-O-[[4-(chloromethyl)phenyl]methyl] pentanedioate (CID 91707959) is 1-O-butyl 5-O-[[4-(chloromethyl)phenyl]methyl] pentanedioate.
What is the SMILES notation for 1-O-butyl 5-O-[[4-(chloromethyl)phenyl]methyl] pentanedioate?
The canonical SMILES for 1-O-butyl 5-O-[[4-(chloromethyl)phenyl]methyl] pentanedioate is CCCCOC(=O)CCCC(=O)OCc1ccc(CCl)cc1.
What is the InChIKey of 1-O-butyl 5-O-[[4-(chloromethyl)phenyl]methyl] pentanedioate?
The InChIKey is WJDQTMGBOCTRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO4/c1-2-3-11-21-16(19)5-4-6-17(20)22-13-15-9-7-14(12-18)8-10-15/h7-10H,2-6,11-13H2,1H3.
What are the key properties of 1-O-butyl 5-O-[[4-(chloromethyl)phenyl]methyl] pentanedioate?
1-O-butyl 5-O-[[4-(chloromethyl)phenyl]methyl] pentanedioate has a molecular weight of 326.82 g/mol, XLogP of 3.98, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 5-O-[[4-(chloromethyl)phenyl]methyl] pentanedioate is sourced from PubChem (CID 91707959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).