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

C20H29ClO4 — CID 91707107

IUPAC5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-heptyl pentanedioate
SMILESCCCCCCCOC(=O)CCCC(=O)OCc1ccc(CCl)cc1
InChIInChI=1S/C20H29ClO4/c1-2-3-4-5-6-14-24-19(22)8-7-9-20(23)25-16-18-12-10-17(15-21)11-13-18/h10-13H,2-9,14-16H2,1H3
InChIKeyDFEWCYCGYWSWQE-UHFFFAOYSA-N
MW368.90 g/mol
LogP5.15
Rot. Bonds13

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

5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-heptyl pentanedioate (PubChem CID 91707107) has the molecular formula C20H29ClO4 and a molecular weight of 368.90 g/mol. Its IUPAC name is 5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-heptyl pentanedioate.

Molecular Properties

Compound Name5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-heptyl pentanedioate
PubChem CID91707107
Molecular FormulaC20H29ClO4
Molecular Weight368.90 g/mol
Exact Mass368.18
IUPAC Name5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-heptyl pentanedioate
SMILESCCCCCCCOC(=O)CCCC(=O)OCc1ccc(CCl)cc1
InChIInChI=1S/C20H29ClO4/c1-2-3-4-5-6-14-24-19(22)8-7-9-20(23)25-16-18-12-10-17(15-21)11-13-18/h10-13H,2-9,14-16H2,1H3
InChIKeyDFEWCYCGYWSWQE-UHFFFAOYSA-N
XLogP5.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.90
LogP ≤ 55.15
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 5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-heptyl pentanedioate?
The IUPAC name of 5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-heptyl pentanedioate (CID 91707107) is 5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-heptyl pentanedioate.
What is the SMILES notation for 5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-heptyl pentanedioate?
The canonical SMILES for 5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-heptyl pentanedioate is CCCCCCCOC(=O)CCCC(=O)OCc1ccc(CCl)cc1.
What is the InChIKey of 5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-heptyl pentanedioate?
The InChIKey is DFEWCYCGYWSWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClO4/c1-2-3-4-5-6-14-24-19(22)8-7-9-20(23)25-16-18-12-10-17(15-21)11-13-18/h10-13H,2-9,14-16H2,1H3.
What are the key properties of 5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-heptyl pentanedioate?
5-O-[[4-(chloromethyl)phenyl]methyl] 1-O-heptyl pentanedioate has a molecular weight of 368.90 g/mol, XLogP of 5.15, 13 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-heptyl pentanedioate is sourced from PubChem (CID 91707107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).