dimethyl 2-(2-methylphenyl)cyclopropane-1,1-dicarboxylate

C14H16O4 — CID 135044037

IUPACdimethyl 2-(2-methylphenyl)cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1c1ccccc1C
InChIInChI=1S/C14H16O4/c1-9-6-4-5-7-10(9)11-8-14(11,12(15)17-2)13(16)18-3/h4-7,11H,8H2,1-3H3
InChIKeyNRGASYLHNAKKLO-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.81
Rot. Bonds3

About dimethyl 2-(2-methylphenyl)cyclopropane-1,1-dicarboxylate

dimethyl 2-(2-methylphenyl)cyclopropane-1,1-dicarboxylate (PubChem CID 135044037) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is dimethyl 2-(2-methylphenyl)cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(2-methylphenyl)cyclopropane-1,1-dicarboxylate
PubChem CID135044037
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namedimethyl 2-(2-methylphenyl)cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1c1ccccc1C
InChIInChI=1S/C14H16O4/c1-9-6-4-5-7-10(9)11-8-14(11,12(15)17-2)13(16)18-3/h4-7,11H,8H2,1-3H3
InChIKeyNRGASYLHNAKKLO-UHFFFAOYSA-N
XLogP1.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.81
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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Related Compounds

Ethyl alpha-benzylacetoacetate
CID 246929
Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Diethyl 2-benzylpropanedioate
CID 69090
Diethyl phenylmalonate
CID 66514
Propanedioic acid, 2-methyl-2-phenyl-, 1,3-diethyl ester
CID 98549
Diethyl ethylphenylmalonate
CID 66450
rac-methyl (1R,2R)-2-phenylcyclopropane-1-carboxylate
CID 5314776
Ethyl 3-oxo-4-phenyl-2-(propan-2-yl)butanoate
CID 10490780
Methyl 1-methyl-2,2-diphenylcyclopropanecarboxylate
CID 228911
ethyl (1R,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate
CID 3011497
2-Benzyl-2-methyl-malonic acid diethyl ester
CID 3329123
Ethyl 2-(4-methylphenyl)cyclopropane-1-carboxylate
CID 14663766

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-methylphenyl)cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-(2-methylphenyl)cyclopropane-1,1-dicarboxylate (CID 135044037) is dimethyl 2-(2-methylphenyl)cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-(2-methylphenyl)cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-(2-methylphenyl)cyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC1c1ccccc1C.
What is the InChIKey of dimethyl 2-(2-methylphenyl)cyclopropane-1,1-dicarboxylate?
The InChIKey is NRGASYLHNAKKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-9-6-4-5-7-10(9)11-8-14(11,12(15)17-2)13(16)18-3/h4-7,11H,8H2,1-3H3.
What are the key properties of dimethyl 2-(2-methylphenyl)cyclopropane-1,1-dicarboxylate?
dimethyl 2-(2-methylphenyl)cyclopropane-1,1-dicarboxylate has a molecular weight of 248.28 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methylphenyl)cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 135044037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).