1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate

C13H16O4 — CID 22571196

IUPAC1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
SMILESCC(C)COC(=O)C1=CC=CC(=C1)C(=O)OC
InChIInChI=1S/C13H16O4/c1-9(2)8-17-13(15)11-6-4-5-10(7-11)12(14)16-3/h4-7,9H,8H2,1-3H3
InChIKeyNOJDVBYTDSRQSU-UHFFFAOYSA-N
MW236.26 g/mol
LogP3.50
Rot. Bonds6

About 1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate

1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate (PubChem CID 22571196) has the molecular formula C13H16O4 and a molecular weight of 236.26 g/mol. Its IUPAC name is 1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
PubChem CID22571196
Molecular FormulaC13H16O4
Molecular Weight236.26 g/mol
Exact Mass236.10
IUPAC Name1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
SMILESCC(C)COC(=O)C1=CC=CC(=C1)C(=O)OC
InChIInChI=1S/C13H16O4/c1-9(2)8-17-13(15)11-6-4-5-10(7-11)12(14)16-3/h4-7,9H,8H2,1-3H3
InChIKeyNOJDVBYTDSRQSU-UHFFFAOYSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity273

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate?
The IUPAC name of 1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate (CID 22571196) is 1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate is CC(C)COC(=O)C1=CC=CC(=C1)C(=O)OC.
What is the InChIKey of 1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate?
The InChIKey is NOJDVBYTDSRQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(2)8-17-13(15)11-6-4-5-10(7-11)12(14)16-3/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate?
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate has a molecular weight of 236.26 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 22571196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).