dipropyl benzene-1,3-dicarboxylate

C14H18O4 — CID 18459

IUPACdipropyl benzene-1,3-dicarboxylate
SMILESCCCOC(=O)c1cccc(C(=O)OCCC)c1
InChIInChI=1S/C14H18O4/c1-3-8-17-13(15)11-6-5-7-12(10-11)14(16)18-9-4-2/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyFZNKCFJDFGDMKU-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.82
Rot. Bonds6

About dipropyl benzene-1,3-dicarboxylate

dipropyl benzene-1,3-dicarboxylate (PubChem CID 18459) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is dipropyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedipropyl benzene-1,3-dicarboxylate
PubChem CID18459
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namedipropyl benzene-1,3-dicarboxylate
SMILESCCCOC(=O)c1cccc(C(=O)OCCC)c1
InChIInChI=1S/C14H18O4/c1-3-8-17-13(15)11-6-5-7-12(10-11)14(16)18-9-4-2/h5-7,10H,3-4,8-9H2,1-2H3
InChIKeyFZNKCFJDFGDMKU-UHFFFAOYSA-N
XLogP2.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dipropyl 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 dipropyl benzene-1,3-dicarboxylate?
The IUPAC name of dipropyl benzene-1,3-dicarboxylate (CID 18459) is dipropyl benzene-1,3-dicarboxylate.
What is the SMILES notation for dipropyl benzene-1,3-dicarboxylate?
The canonical SMILES for dipropyl benzene-1,3-dicarboxylate is CCCOC(=O)c1cccc(C(=O)OCCC)c1.
What is the InChIKey of dipropyl benzene-1,3-dicarboxylate?
The InChIKey is FZNKCFJDFGDMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-8-17-13(15)11-6-5-7-12(10-11)14(16)18-9-4-2/h5-7,10H,3-4,8-9H2,1-2H3.
What are the key properties of dipropyl benzene-1,3-dicarboxylate?
dipropyl benzene-1,3-dicarboxylate has a molecular weight of 250.29 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 18459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).