6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate

C17H23ClO4 — CID 91713543

IUPAC6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
SMILESCCCCCOC(=O)CCCCC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C17H23ClO4/c1-2-3-6-13-21-16(19)7-4-5-8-17(20)22-15-11-9-14(18)10-12-15/h9-12H,2-8,13H2,1H3
InChIKeyWLQZWUMFBUDPSR-UHFFFAOYSA-N
MW326.82 g/mol
LogP4.54
Rot. Bonds10

About 6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate

6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate (PubChem CID 91713543) has the molecular formula C17H23ClO4 and a molecular weight of 326.82 g/mol. Its IUPAC name is 6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate.

Molecular Properties

Compound Name6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
PubChem CID91713543
Molecular FormulaC17H23ClO4
Molecular Weight326.82 g/mol
Exact Mass326.13
IUPAC Name6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
SMILESCCCCCOC(=O)CCCCC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C17H23ClO4/c1-2-3-6-13-21-16(19)7-4-5-8-17(20)22-15-11-9-14(18)10-12-15/h9-12H,2-8,13H2,1H3
InChIKeyWLQZWUMFBUDPSR-UHFFFAOYSA-N
XLogP4.54
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 ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-O-(4-chlorophenyl) 1-O-pentyl 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

7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
(4-chlorophenyl) pentanoate
CID 532709
6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340
2-(4-chlorophenoxy)ethyl hexanoate
CID 13257641
1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate
CID 91715578
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate
CID 91712685
1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate
CID 91718263
6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate
CID 91715198
10-O-(3-chlorophenyl) 1-O-nonyl decanedioate
CID 91729529
6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate
CID 91713910

Frequently Asked Questions

What is the IUPAC name of 6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate?
The IUPAC name of 6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate (CID 91713543) is 6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate.
What is the SMILES notation for 6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate?
The canonical SMILES for 6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate is CCCCCOC(=O)CCCCC(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of 6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate?
The InChIKey is WLQZWUMFBUDPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO4/c1-2-3-6-13-21-16(19)7-4-5-8-17(20)22-15-11-9-14(18)10-12-15/h9-12H,2-8,13H2,1H3.
What are the key properties of 6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate?
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate has a molecular weight of 326.82 g/mol, XLogP of 4.54, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate is sourced from PubChem (CID 91713543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).