dimethyl 3-acetyl-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate

C18H20O5 — CID 134900638

IUPACdimethyl 3-acetyl-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)C(c2ccccc2)C1C(C)=O
InChIInChI=1S/C18H20O5/c1-11-10-18(16(20)22-3,17(21)23-4)15(14(11)12(2)19)13-8-6-5-7-9-13/h5-9,14-15H,1,10H2,2-4H3
InChIKeyWEXFLHWLVIJZLV-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.27
Rot. Bonds4

About dimethyl 3-acetyl-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate

dimethyl 3-acetyl-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate (PubChem CID 134900638) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is dimethyl 3-acetyl-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-acetyl-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate
PubChem CID134900638
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Namedimethyl 3-acetyl-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)C(c2ccccc2)C1C(C)=O
InChIInChI=1S/C18H20O5/c1-11-10-18(16(20)22-3,17(21)23-4)15(14(11)12(2)19)13-8-6-5-7-9-13/h5-9,14-15H,1,10H2,2-4H3
InChIKeyWEXFLHWLVIJZLV-UHFFFAOYSA-N
XLogP2.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Diethyl 2,4-diacetyl-3-phenylpentanedioate
CID 297900
Methyl 5-cinnamoyl-2,2-dimethyl-4,6-dioxocyclohexanecarboxylate
CID 5718935
6-Cyclopentyl-6-phenethyl-tetrahydropyran-2,4-dione
CID 16076101
Diethyl 2-(3-cyclopropyl-3-oxo-1-phenylpropyl)malonate
CID 267156
methyl (1S,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982300
Methyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylpropan-2-yl)tetrahydrofuran-3-carboxylate
CID 2958003
methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982154
Nor-Spiculoic Acid A
CID 11383856
dinor-spiculoic acid A
CID 11440405
Isospiculoic Acid A
CID 11452571
Methyl 2-[3-oxo-2-(2-phenylpropylidene)cyclopentyl]acetate
CID 145980537

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-acetyl-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-acetyl-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate (CID 134900638) is dimethyl 3-acetyl-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-acetyl-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-acetyl-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OC)(C(=O)OC)C(c2ccccc2)C1C(C)=O.
What is the InChIKey of dimethyl 3-acetyl-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate?
The InChIKey is WEXFLHWLVIJZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-11-10-18(16(20)22-3,17(21)23-4)15(14(11)12(2)19)13-8-6-5-7-9-13/h5-9,14-15H,1,10H2,2-4H3.
What are the key properties of dimethyl 3-acetyl-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate?
dimethyl 3-acetyl-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate has a molecular weight of 316.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-acetyl-4-methylidene-2-phenylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 134900638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).