dioctyl 2-(2,3-dimethylphenyl)-2-hydroxybutanedioate

C28H46O5 — CID 139671186

IUPACdioctyl 2-(2,3-dimethylphenyl)-2-hydroxybutanedioate
SMILESCCCCCCCCOC(=O)CC(O)(C(=O)OCCCCCCCC)c1cccc(C)c1C
InChIInChI=1S/C28H46O5/c1-5-7-9-11-13-15-20-32-26(29)22-28(31,25-19-17-18-23(3)24(25)4)27(30)33-21-16-14-12-10-8-6-2/h17-19,31H,5-16,20-22H2,1-4H3
InChIKeyWPYSZHPNONATLV-UHFFFAOYSA-N
MW462.67 g/mol
LogP6.69
Rot. Bonds18

About dioctyl 2-(2,3-dimethylphenyl)-2-hydroxybutanedioate

dioctyl 2-(2,3-dimethylphenyl)-2-hydroxybutanedioate (PubChem CID 139671186) has the molecular formula C28H46O5 and a molecular weight of 462.67 g/mol. Its IUPAC name is dioctyl 2-(2,3-dimethylphenyl)-2-hydroxybutanedioate.

Molecular Properties

Compound Namedioctyl 2-(2,3-dimethylphenyl)-2-hydroxybutanedioate
PubChem CID139671186
Molecular FormulaC28H46O5
Molecular Weight462.67 g/mol
Exact Mass462.33
IUPAC Namedioctyl 2-(2,3-dimethylphenyl)-2-hydroxybutanedioate
SMILESCCCCCCCCOC(=O)CC(O)(C(=O)OCCCCCCCC)c1cccc(C)c1C
InChIInChI=1S/C28H46O5/c1-5-7-9-11-13-15-20-32-26(29)22-28(31,25-19-17-18-23(3)24(25)4)27(30)33-21-16-14-12-10-8-6-2/h17-19,31H,5-16,20-22H2,1-4H3
InChIKeyWPYSZHPNONATLV-UHFFFAOYSA-N
XLogP6.69
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
1-O-(2,3-dimethylphenyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91709372
5-O-(2,3-dimethylphenyl) 1-O-hexadecyl pentanedioate
CID 91707456
5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate
CID 91707499
10-O-(2,3-dimethylphenyl) 1-O-tetradecyl decanedioate
CID 91711603
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397
5-O-(2-tert-butyl-6-methylphenyl) 1-O-hexyl pentanedioate
CID 91708960
5-O-(2,3-dimethylphenyl) 1-O-pentyl pentanedioate
CID 91707487
hexyl 2-hydroxy-4,4-dimethyl-2-phenylpentanoate
CID 141071609
trioctyl 1,1,2-trihydroxypropane-1,2,3-tricarboxylate
CID 87505764
tris(4-tridecanoyloxybutyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 176560982
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951

Frequently Asked Questions

What is the IUPAC name of dioctyl 2-(2,3-dimethylphenyl)-2-hydroxybutanedioate?
The IUPAC name of dioctyl 2-(2,3-dimethylphenyl)-2-hydroxybutanedioate (CID 139671186) is dioctyl 2-(2,3-dimethylphenyl)-2-hydroxybutanedioate.
What is the SMILES notation for dioctyl 2-(2,3-dimethylphenyl)-2-hydroxybutanedioate?
The canonical SMILES for dioctyl 2-(2,3-dimethylphenyl)-2-hydroxybutanedioate is CCCCCCCCOC(=O)CC(O)(C(=O)OCCCCCCCC)c1cccc(C)c1C.
What is the InChIKey of dioctyl 2-(2,3-dimethylphenyl)-2-hydroxybutanedioate?
The InChIKey is WPYSZHPNONATLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O5/c1-5-7-9-11-13-15-20-32-26(29)22-28(31,25-19-17-18-23(3)24(25)4)27(30)33-21-16-14-12-10-8-6-2/h17-19,31H,5-16,20-22H2,1-4H3.
What are the key properties of dioctyl 2-(2,3-dimethylphenyl)-2-hydroxybutanedioate?
dioctyl 2-(2,3-dimethylphenyl)-2-hydroxybutanedioate has a molecular weight of 462.67 g/mol, XLogP of 6.69, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 2-(2,3-dimethylphenyl)-2-hydroxybutanedioate is sourced from PubChem (CID 139671186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).