dimethyl 2-propylbenzene-1,3-dicarboxylate

C13H16O4 — CID 131888710

IUPACdimethyl 2-propylbenzene-1,3-dicarboxylate
SMILESCCCc1c(C(=O)OC)cccc1C(=O)OC
InChIInChI=1S/C13H16O4/c1-4-6-9-10(12(14)16-2)7-5-8-11(9)13(15)17-3/h5,7-8H,4,6H2,1-3H3
InChIKeyRPHZADPBPBIHFO-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.21
Rot. Bonds4

About dimethyl 2-propylbenzene-1,3-dicarboxylate

dimethyl 2-propylbenzene-1,3-dicarboxylate (PubChem CID 131888710) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is dimethyl 2-propylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-propylbenzene-1,3-dicarboxylate
PubChem CID131888710
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namedimethyl 2-propylbenzene-1,3-dicarboxylate
SMILESCCCc1c(C(=O)OC)cccc1C(=O)OC
InChIInChI=1S/C13H16O4/c1-4-6-9-10(12(14)16-2)7-5-8-11(9)13(15)17-3/h5,7-8H,4,6H2,1-3H3
InChIKeyRPHZADPBPBIHFO-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

Analyze dimethyl 2-propylbenzene-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

Related Compounds

methane;methyl 2-propylbenzoate
CID 167647144
methyl 2-[(3-hydroxy-2-propylphenoxy)methyl]benzoate
CID 54149611
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
CID 88887659
CID 88887659
methyl 3-amino-2-(hydroxymethyl)benzoate
CID 131624534
methyl 2-hydroxy-4-methoxy-3-propylbenzoate
CID 14719500
methyl 2-(3-methoxy-3-oxopropyl)-3-methylbenzoate
CID 134633970
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 71039272
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 3-amino-2-(2-oxopropyl)benzoate
CID 134648431
dipentyl 2-pentylbenzene-1,3-dicarboxylate
CID 175289012

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-propylbenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 2-propylbenzene-1,3-dicarboxylate (CID 131888710) is dimethyl 2-propylbenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-propylbenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 2-propylbenzene-1,3-dicarboxylate is CCCc1c(C(=O)OC)cccc1C(=O)OC.
What is the InChIKey of dimethyl 2-propylbenzene-1,3-dicarboxylate?
The InChIKey is RPHZADPBPBIHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-6-9-10(12(14)16-2)7-5-8-11(9)13(15)17-3/h5,7-8H,4,6H2,1-3H3.
What are the key properties of dimethyl 2-propylbenzene-1,3-dicarboxylate?
dimethyl 2-propylbenzene-1,3-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-1,3-dicarboxylate is sourced from PubChem (CID 131888710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).