dimethyl (4Z)-3-methylidene-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]cyclopentane-1,1-dicarboxylate

C20H22O4 — CID 139038220

IUPACdimethyl (4Z)-3-methylidene-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]cyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)C/C1=C/C(C)=C\c1ccccc1
InChIInChI=1S/C20H22O4/c1-14(10-16-8-6-5-7-9-16)11-17-13-20(12-15(17)2,18(21)23-3)19(22)24-4/h5-11H,2,12-13H2,1,3-4H3/b14-10-,17-11-
InChIKeyIJTUYHBCWNTREM-HRBPJWPPSA-N
MW326.39 g/mol
LogP3.70
Rot. Bonds4

About dimethyl (4Z)-3-methylidene-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]cyclopentane-1,1-dicarboxylate

dimethyl (4Z)-3-methylidene-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]cyclopentane-1,1-dicarboxylate (PubChem CID 139038220) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is dimethyl (4Z)-3-methylidene-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4Z)-3-methylidene-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]cyclopentane-1,1-dicarboxylate
PubChem CID139038220
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Namedimethyl (4Z)-3-methylidene-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]cyclopentane-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)C/C1=C/C(C)=C\c1ccccc1
InChIInChI=1S/C20H22O4/c1-14(10-16-8-6-5-7-9-16)11-17-13-20(12-15(17)2,18(21)23-3)19(22)24-4/h5-11H,2,12-13H2,1,3-4H3/b14-10-,17-11-
InChIKeyIJTUYHBCWNTREM-HRBPJWPPSA-N
XLogP3.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.70
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 (4Z)-3-methylidene-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (4Z)-3-methylidene-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]cyclopentane-1,1-dicarboxylate (CID 139038220) is dimethyl (4Z)-3-methylidene-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (4Z)-3-methylidene-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (4Z)-3-methylidene-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]cyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OC)(C(=O)OC)C/C1=C/C(C)=C\c1ccccc1.
What is the InChIKey of dimethyl (4Z)-3-methylidene-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]cyclopentane-1,1-dicarboxylate?
The InChIKey is IJTUYHBCWNTREM-HRBPJWPPSA-N. The full InChI is InChI=1S/C20H22O4/c1-14(10-16-8-6-5-7-9-16)11-17-13-20(12-15(17)2,18(21)23-3)19(22)24-4/h5-11H,2,12-13H2,1,3-4H3/b14-10-,17-11-.
What are the key properties of dimethyl (4Z)-3-methylidene-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]cyclopentane-1,1-dicarboxylate?
dimethyl (4Z)-3-methylidene-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]cyclopentane-1,1-dicarboxylate has a molecular weight of 326.39 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4Z)-3-methylidene-4-[(Z)-2-methyl-3-phenylprop-2-enylidene]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 139038220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).