dimethyl 2-(4-methylphenyl)cycloprop-2-ene-1,1-dicarboxylate

C14H14O4 — CID 102465402

IUPACdimethyl 2-(4-methylphenyl)cycloprop-2-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C1c1ccc(C)cc1
InChIInChI=1S/C14H14O4/c1-9-4-6-10(7-5-9)11-8-14(11,12(15)17-2)13(16)18-3/h4-8H,1-3H3
InChIKeySRBWXTGXTVOCIP-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.72
Rot. Bonds3

About dimethyl 2-(4-methylphenyl)cycloprop-2-ene-1,1-dicarboxylate

dimethyl 2-(4-methylphenyl)cycloprop-2-ene-1,1-dicarboxylate (PubChem CID 102465402) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is dimethyl 2-(4-methylphenyl)cycloprop-2-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(4-methylphenyl)cycloprop-2-ene-1,1-dicarboxylate
PubChem CID102465402
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Namedimethyl 2-(4-methylphenyl)cycloprop-2-ene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C1c1ccc(C)cc1
InChIInChI=1S/C14H14O4/c1-9-4-6-10(7-5-9)11-8-14(11,12(15)17-2)13(16)18-3/h4-8H,1-3H3
InChIKeySRBWXTGXTVOCIP-UHFFFAOYSA-N
XLogP1.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-methylphenyl)cycloprop-2-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-(4-methylphenyl)cycloprop-2-ene-1,1-dicarboxylate (CID 102465402) is dimethyl 2-(4-methylphenyl)cycloprop-2-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-(4-methylphenyl)cycloprop-2-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-(4-methylphenyl)cycloprop-2-ene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C=C1c1ccc(C)cc1.
What is the InChIKey of dimethyl 2-(4-methylphenyl)cycloprop-2-ene-1,1-dicarboxylate?
The InChIKey is SRBWXTGXTVOCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-9-4-6-10(7-5-9)11-8-14(11,12(15)17-2)13(16)18-3/h4-8H,1-3H3.
What are the key properties of dimethyl 2-(4-methylphenyl)cycloprop-2-ene-1,1-dicarboxylate?
dimethyl 2-(4-methylphenyl)cycloprop-2-ene-1,1-dicarboxylate has a molecular weight of 246.26 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-methylphenyl)cycloprop-2-ene-1,1-dicarboxylate is sourced from PubChem (CID 102465402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).