1-O-(2,3-dimethylphenyl) 3-O-octyl 2,2-diethylpropanedioate

C23H36O4 — CID 91709372

IUPAC1-O-(2,3-dimethylphenyl) 3-O-octyl 2,2-diethylpropanedioate
SMILESCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1cccc(C)c1C
InChIInChI=1S/C23H36O4/c1-6-9-10-11-12-13-17-26-21(24)23(7-2,8-3)22(25)27-20-16-14-15-18(4)19(20)5/h14-16H,6-13,17H2,1-5H3
InChIKeyXAZJYKVLHMERCK-UHFFFAOYSA-N
MW376.54 g/mol
LogP5.92
Rot. Bonds12

About 1-O-(2,3-dimethylphenyl) 3-O-octyl 2,2-diethylpropanedioate

1-O-(2,3-dimethylphenyl) 3-O-octyl 2,2-diethylpropanedioate (PubChem CID 91709372) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 1-O-(2,3-dimethylphenyl) 3-O-octyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2,3-dimethylphenyl) 3-O-octyl 2,2-diethylpropanedioate
PubChem CID91709372
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name1-O-(2,3-dimethylphenyl) 3-O-octyl 2,2-diethylpropanedioate
SMILESCCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1cccc(C)c1C
InChIInChI=1S/C23H36O4/c1-6-9-10-11-12-13-17-26-21(24)23(7-2,8-3)22(25)27-20-16-14-15-18(4)19(20)5/h14-16H,6-13,17H2,1-5H3
InChIKeyXAZJYKVLHMERCK-UHFFFAOYSA-N
XLogP5.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-dodecyl 3-O-(2-ethylphenyl) 2,2-diethylpropanedioate
CID 91705938
1-O-(2-fluorophenyl) 3-O-octadecyl 2,2-diethylpropanedioate
CID 91705924
1-O-(2-fluorophenyl) 3-O-hexyl 2,2-diethylpropanedioate
CID 91709199
1-O-(2-acetylphenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709112
1-O-(2-chlorophenyl) 3-O-pentyl 2,2-diethylpropanedioate
CID 91709129
1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-nonyl 2,2-diethylpropanedioate
CID 91705355
1-O-[2-fluoro-3-(trifluoromethyl)phenyl] 3-O-octyl 2,2-diethylpropanedioate
CID 91705976
1-O-(4-chloro-2-methylphenyl) 3-O-heptadecyl 2,2-diethylpropanedioate
CID 91705917
5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate
CID 91707499
1-O-(2,6-dichlorophenyl) 3-O-heptyl 2,2-diethylpropanedioate
CID 91706284
5-O-(2,3-dimethylphenyl) 1-O-hexadecyl pentanedioate
CID 91707456
10-O-(2,3-dimethylphenyl) 1-O-tetradecyl decanedioate
CID 91711603

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,3-dimethylphenyl) 3-O-octyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2,3-dimethylphenyl) 3-O-octyl 2,2-diethylpropanedioate (CID 91709372) is 1-O-(2,3-dimethylphenyl) 3-O-octyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2,3-dimethylphenyl) 3-O-octyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2,3-dimethylphenyl) 3-O-octyl 2,2-diethylpropanedioate is CCCCCCCCOC(=O)C(CC)(CC)C(=O)Oc1cccc(C)c1C.
What is the InChIKey of 1-O-(2,3-dimethylphenyl) 3-O-octyl 2,2-diethylpropanedioate?
The InChIKey is XAZJYKVLHMERCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-6-9-10-11-12-13-17-26-21(24)23(7-2,8-3)22(25)27-20-16-14-15-18(4)19(20)5/h14-16H,6-13,17H2,1-5H3.
What are the key properties of 1-O-(2,3-dimethylphenyl) 3-O-octyl 2,2-diethylpropanedioate?
1-O-(2,3-dimethylphenyl) 3-O-octyl 2,2-diethylpropanedioate has a molecular weight of 376.54 g/mol, XLogP of 5.92, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,3-dimethylphenyl) 3-O-octyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91709372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).