1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate

C23H34Cl2O4 — CID 91718263

IUPAC1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate
SMILESCCCCCCCCCCOC(=O)CCCCCC(=O)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H34Cl2O4/c1-2-3-4-5-6-7-8-12-17-28-22(26)13-10-9-11-14-23(27)29-19-15-16-20(24)21(25)18-19/h15-16,18H,2-14,17H2,1H3
InChIKeyBTDKRZPYLWWDOX-UHFFFAOYSA-N
MW445.43 g/mol
LogP7.53
Rot. Bonds16

About 1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate

1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate (PubChem CID 91718263) has the molecular formula C23H34Cl2O4 and a molecular weight of 445.43 g/mol. Its IUPAC name is 1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate.

Molecular Properties

Compound Name1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate
PubChem CID91718263
Molecular FormulaC23H34Cl2O4
Molecular Weight445.43 g/mol
Exact Mass444.18
IUPAC Name1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate
SMILESCCCCCCCCCCOC(=O)CCCCCC(=O)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H34Cl2O4/c1-2-3-4-5-6-7-8-12-17-28-22(26)13-10-9-11-14-23(27)29-19-15-16-20(24)21(25)18-19/h15-16,18H,2-14,17H2,1H3
InChIKeyBTDKRZPYLWWDOX-UHFFFAOYSA-N
XLogP7.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.43
LogP ≤ 57.53
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 1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate 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-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate
CID 91712685
7-O-(3,4-dichlorophenyl) 1-O-propyl heptanedioate
CID 91712663
7-O-(4-chloro-3-methylphenyl) 1-O-undecyl heptanedioate
CID 91717787
7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate
CID 91717765
6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate
CID 91713910
5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate
CID 91707988
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
1-O-decyl 5-O-(3,4,5-trichlorophenyl) pentanedioate
CID 91709358
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
10-O-(3-chlorophenyl) 1-O-nonyl decanedioate
CID 91729529
10-O-(3-chlorophenyl) 1-O-octyl decanedioate
CID 91729484

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate?
The IUPAC name of 1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate (CID 91718263) is 1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate.
What is the SMILES notation for 1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate?
The canonical SMILES for 1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate is CCCCCCCCCCOC(=O)CCCCCC(=O)Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate?
The InChIKey is BTDKRZPYLWWDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34Cl2O4/c1-2-3-4-5-6-7-8-12-17-28-22(26)13-10-9-11-14-23(27)29-19-15-16-20(24)21(25)18-19/h15-16,18H,2-14,17H2,1H3.
What are the key properties of 1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate?
1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate has a molecular weight of 445.43 g/mol, XLogP of 7.53, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate is sourced from PubChem (CID 91718263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).