6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate

C21H32O5 — CID 91712340

IUPAC6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
SMILESCCCCCCCCOC(=O)CCCCC(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C21H32O5/c1-3-4-5-6-7-10-17-25-20(22)11-8-9-12-21(23)26-19-15-13-18(24-2)14-16-19/h13-16H,3-12,17H2,1-2H3
InChIKeyVOZCZNVCDZQYEW-UHFFFAOYSA-N
MW364.48 g/mol
LogP5.06
Rot. Bonds14

About 6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate

6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate (PubChem CID 91712340) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate.

Molecular Properties

Compound Name6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
PubChem CID91712340
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
SMILESCCCCCCCCOC(=O)CCCCC(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C21H32O5/c1-3-4-5-6-7-10-17-25-20(22)11-8-9-12-21(23)26-19-15-13-18(24-2)14-16-19/h13-16H,3-12,17H2,1-2H3
InChIKeyVOZCZNVCDZQYEW-UHFFFAOYSA-N
XLogP5.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.48
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate with MolForge

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

Launch Full Analysis

Related Compounds

4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate
CID 91712260
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate
CID 91715198
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
1-O-octyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725674
1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709
1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725672
1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate
CID 91715578
hexyl 2-[2-(4-methoxyphenoxy)-2-oxoethoxy]acetate
CID 91712216
bis(4-methoxyphenyl) octanedioate
CID 89115465

Frequently Asked Questions

What is the IUPAC name of 6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate?
The IUPAC name of 6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate (CID 91712340) is 6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate.
What is the SMILES notation for 6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate?
The canonical SMILES for 6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate is CCCCCCCCOC(=O)CCCCC(=O)Oc1ccc(OC)cc1.
What is the InChIKey of 6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate?
The InChIKey is VOZCZNVCDZQYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-3-4-5-6-7-10-17-25-20(22)11-8-9-12-21(23)26-19-15-13-18(24-2)14-16-19/h13-16H,3-12,17H2,1-2H3.
What are the key properties of 6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate?
6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate has a molecular weight of 364.48 g/mol, XLogP of 5.06, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate is sourced from PubChem (CID 91712340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).