dimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate

C13H14O4 — CID 69498323

IUPACdimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate
SMILESC=CCc1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C13H14O4/c1-4-5-9-8-10(12(14)16-2)6-7-11(9)13(15)17-3/h4,6-8H,1,5H2,2-3H3
InChIKeyLLYQDWRBBFPSSD-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.99
Rot. Bonds4

About dimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate

dimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate (PubChem CID 69498323) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is dimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate
PubChem CID69498323
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namedimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate
SMILESC=CCc1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C13H14O4/c1-4-5-9-8-10(12(14)16-2)6-7-11(9)13(15)17-3/h4,6-8H,1,5H2,2-3H3
InChIKeyLLYQDWRBBFPSSD-UHFFFAOYSA-N
XLogP1.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 4-hydroxy-2-prop-2-enylbenzoate
CID 175570133
methyl 4-prop-2-enoxy-3-prop-2-enylbenzoate
CID 11241748
dimethyl 2-(methoxymethyl)benzene-1,4-dicarboxylate
CID 11390757
methyl 3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)benzoate
CID 22574964
dimethyl 2-propylbenzene-1,4-dicarboxylate
CID 161443646
methyl 6-prop-2-enylnaphthalene-2-carboxylate
CID 163936800
dimethyl 2-(2-oxo-3-sulfanylpropyl)benzene-1,4-dicarboxylate
CID 58139250
dimethyl 4-prop-2-enoxybenzene-1,3-dicarboxylate
CID 71377210
methyl 2-chloro-3-prop-2-enylbenzoate
CID 174461758
3-(bromomethyl)-4-methoxycarbonylbenzoic acid
CID 141496614
methyl 3-(methoxymethyl)-4-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]benzoate
CID 90265444
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate (CID 69498323) is dimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate is C=CCc1cc(C(=O)OC)ccc1C(=O)OC.
What is the InChIKey of dimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate?
The InChIKey is LLYQDWRBBFPSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-4-5-9-8-10(12(14)16-2)6-7-11(9)13(15)17-3/h4,6-8H,1,5H2,2-3H3.
What are the key properties of dimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate?
dimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 69498323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).