4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate

C13H16O4 — CID 94263255

IUPAC4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)Oc1cccc(C)c1C
InChIInChI=1S/C13H16O4/c1-9-5-4-6-11(10(9)2)17-13(15)8-7-12(14)16-3/h4-6H,7-8H2,1-3H3
InChIKeyNTKQXDGDQDKGTJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.16
Rot. Bonds4

About 4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate

4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate (PubChem CID 94263255) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate
PubChem CID94263255
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)Oc1cccc(C)c1C
InChIInChI=1S/C13H16O4/c1-9-5-4-6-11(10(9)2)17-13(15)8-7-12(14)16-3/h4-6H,7-8H2,1-3H3
InChIKeyNTKQXDGDQDKGTJ-UHFFFAOYSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2,3-dimethylphenyl) decanedioate
CID 91711524
4-O-(2,3-dimethylphenyl) 1-O-(2-fluorophenyl) butanedioate
CID 91733507
methyl 4-(2,3-dimethylphenoxy)butanoate
CID 43378041
bis(2,3-dimethylphenyl) carbonate
CID 23435013
1-O-(2,3-dimethylphenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91733502
methyl 4-[2-[2-(2,3-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanoate
CID 17343916
(2,3-dimethylphenyl) 3-cyclopentylpropanoate
CID 91711335
(2,3-dimethylphenyl) N-ethylcarbamate
CID 127545689
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
(2,3-dimethylphenyl) 2-(4-methoxyphenoxy)acetate
CID 4927357
5-O-(2,3-dimethylphenyl) 1-O-pentyl pentanedioate
CID 91707487
5-O-(2,3-dimethylphenyl) 1-O-heptyl pentanedioate
CID 91707499

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate?
The IUPAC name of 4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate (CID 94263255) is 4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate?
The canonical SMILES for 4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate is COC(=O)CCC(=O)Oc1cccc(C)c1C.
What is the InChIKey of 4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate?
The InChIKey is NTKQXDGDQDKGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9-5-4-6-11(10(9)2)17-13(15)8-7-12(14)16-3/h4-6H,7-8H2,1-3H3.
What are the key properties of 4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate?
4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate has a molecular weight of 236.27 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate is sourced from PubChem (CID 94263255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).