dimethyl 2-propylbenzene-1,4-dicarboxylate

C13H16O4 — CID 161443646

IUPACdimethyl 2-propylbenzene-1,4-dicarboxylate
SMILESCCCc1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C13H16O4/c1-4-5-9-8-10(12(14)16-2)6-7-11(9)13(15)17-3/h6-8H,4-5H2,1-3H3
InChIKeyVZPOMPPUAFDVAF-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.21
Rot. Bonds4

About dimethyl 2-propylbenzene-1,4-dicarboxylate

dimethyl 2-propylbenzene-1,4-dicarboxylate (PubChem CID 161443646) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is dimethyl 2-propylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-propylbenzene-1,4-dicarboxylate
PubChem CID161443646
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namedimethyl 2-propylbenzene-1,4-dicarboxylate
SMILESCCCc1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C13H16O4/c1-4-5-9-8-10(12(14)16-2)6-7-11(9)13(15)17-3/h6-8H,4-5H2,1-3H3
InChIKeyVZPOMPPUAFDVAF-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 2-(methoxymethyl)benzene-1,4-dicarboxylate
CID 11390757
dimethyl 2-(2-oxo-3-sulfanylpropyl)benzene-1,4-dicarboxylate
CID 58139250
dimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate
CID 69498323
methane;methyl 2-propylbenzoate
CID 167647144
methyl 4-(1-ethoxyethenyl)-3-ethylbenzoate
CID 134387928
methyl 4-methyl-3-pentylbenzoate
CID 142303739
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
3-(bromomethyl)-4-methoxycarbonylbenzoic acid
CID 141496614
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078
dimethyl 4-acetylbenzene-1,3-dicarboxylate
CID 69333095
methyl 3-propylbenzoate
CID 12861009
dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-propylbenzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-propylbenzene-1,4-dicarboxylate (CID 161443646) is dimethyl 2-propylbenzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-propylbenzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-propylbenzene-1,4-dicarboxylate is CCCc1cc(C(=O)OC)ccc1C(=O)OC.
What is the InChIKey of dimethyl 2-propylbenzene-1,4-dicarboxylate?
The InChIKey is VZPOMPPUAFDVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-5-9-8-10(12(14)16-2)6-7-11(9)13(15)17-3/h6-8H,4-5H2,1-3H3.
What are the key properties of dimethyl 2-propylbenzene-1,4-dicarboxylate?
dimethyl 2-propylbenzene-1,4-dicarboxylate has a molecular weight of 236.27 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-propylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 161443646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).