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
SMILESCOC(=O)c1cccc(C(=O)OCC(C)C)c1
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
MW236.27 g/mol
LogP2.29
Rot. Bonds4

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 236.27 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 Weight236.27 g/mol
Exact Mass236.10
IUPAC Name1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)OCC(C)C)c1
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
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl 3-aminobenzoate
CID 15914844
3-O-(3-amino-2-hydroxypropyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 174856896
CID 70265363
CID 70265363
CID 159558349
CID 159558349
2-methylpropyl 3-benzamidobenzoate
CID 691358
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 3-(2-methylpropylcarbamoyl)benzoate
CID 108786629
3-O-[2-[di(propan-2-yl)amino]ethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 174324671
2-methylpropyl 3-[(2-chlorophenyl)carbamoyl]benzoate
CID 91733769
methyl 3-(hydrazinecarbonyl)benzoate;hydrochloride
CID 122507435
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 91210060

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 COC(=O)c1cccc(C(=O)OCC(C)C)c1.
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 236.27 g/mol, XLogP of 2.29, 4 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).