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

C19H27ClO4 — CID 91707961

IUPAC5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-hexyl pentanedioate
SMILESCCCCCCOC(=O)CCCC(=O)OCc1ccc(CCl)cc1
InChIInChI=1S/C19H27ClO4/c1-2-3-4-5-13-23-18(21)7-6-8-19(22)24-15-17-11-9-16(14-20)10-12-17/h9-12H,2-8,13-15H2,1H3
InChIKeyNQPALRSQLQFKQW-UHFFFAOYSA-N
MW354.87 g/mol
LogP4.76
Rot. Bonds12

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

5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-hexyl pentanedioate (PubChem CID 91707961) has the molecular formula C19H27ClO4 and a molecular weight of 354.87 g/mol. Its IUPAC name is 5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-hexyl pentanedioate.

Molecular Properties

Compound Name5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-hexyl pentanedioate
PubChem CID91707961
Molecular FormulaC19H27ClO4
Molecular Weight354.87 g/mol
Exact Mass354.16
IUPAC Name5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-hexyl pentanedioate
SMILESCCCCCCOC(=O)CCCC(=O)OCc1ccc(CCl)cc1
InChIInChI=1S/C19H27ClO4/c1-2-3-4-5-13-23-18(21)7-6-8-19(22)24-15-17-11-9-16(14-20)10-12-17/h9-12H,2-8,13-15H2,1H3
InChIKeyNQPALRSQLQFKQW-UHFFFAOYSA-N
XLogP4.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.87
LogP ≤ 54.76
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'}

Analyze 5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-hexyl pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-hexyl pentanedioate?
The IUPAC name of 5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-hexyl pentanedioate (CID 91707961) is 5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-hexyl pentanedioate.
What is the SMILES notation for 5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-hexyl pentanedioate?
The canonical SMILES for 5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-hexyl pentanedioate is CCCCCCOC(=O)CCCC(=O)OCc1ccc(CCl)cc1.
What is the InChIKey of 5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-hexyl pentanedioate?
The InChIKey is NQPALRSQLQFKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClO4/c1-2-3-4-5-13-23-18(21)7-6-8-19(22)24-15-17-11-9-16(14-20)10-12-17/h9-12H,2-8,13-15H2,1H3.
What are the key properties of 5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-hexyl pentanedioate?
5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-hexyl pentanedioate has a molecular weight of 354.87 g/mol, XLogP of 4.76, 12 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-hexyl pentanedioate is sourced from PubChem (CID 91707961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).