dimethyl 4-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylcyclopent-2-ene-1,1-dicarboxylate

C20H22O4 — CID 101420980

IUPACdimethyl 4-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylcyclopent-2-ene-1,1-dicarboxylate
SMILESC=C(C)C1=CC(C(=O)OC)(C(=O)OC)CC1/C=C/c1ccccc1
InChIInChI=1S/C20H22O4/c1-14(2)17-13-20(18(21)23-3,19(22)24-4)12-16(17)11-10-15-8-6-5-7-9-15/h5-11,13,16H,1,12H2,2-4H3/b11-10+
InChIKeyNXXHMTSBNPAANF-ZHACJKMWSA-N
MW326.39 g/mol
LogP3.55
Rot. Bonds5

About dimethyl 4-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylcyclopent-2-ene-1,1-dicarboxylate

dimethyl 4-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylcyclopent-2-ene-1,1-dicarboxylate (PubChem CID 101420980) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is dimethyl 4-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylcyclopent-2-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylcyclopent-2-ene-1,1-dicarboxylate
PubChem CID101420980
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Namedimethyl 4-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylcyclopent-2-ene-1,1-dicarboxylate
SMILESC=C(C)C1=CC(C(=O)OC)(C(=O)OC)CC1/C=C/c1ccccc1
InChIInChI=1S/C20H22O4/c1-14(2)17-13-20(18(21)23-3,19(22)24-4)12-16(17)11-10-15-8-6-5-7-9-15/h5-11,13,16H,1,12H2,2-4H3/b11-10+
InChIKeyNXXHMTSBNPAANF-ZHACJKMWSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.55
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 4-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylcyclopent-2-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 4-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylcyclopent-2-ene-1,1-dicarboxylate (CID 101420980) is dimethyl 4-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylcyclopent-2-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 4-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylcyclopent-2-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 4-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylcyclopent-2-ene-1,1-dicarboxylate is C=C(C)C1=CC(C(=O)OC)(C(=O)OC)CC1/C=C/c1ccccc1.
What is the InChIKey of dimethyl 4-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylcyclopent-2-ene-1,1-dicarboxylate?
The InChIKey is NXXHMTSBNPAANF-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H22O4/c1-14(2)17-13-20(18(21)23-3,19(22)24-4)12-16(17)11-10-15-8-6-5-7-9-15/h5-11,13,16H,1,12H2,2-4H3/b11-10+.
What are the key properties of dimethyl 4-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylcyclopent-2-ene-1,1-dicarboxylate?
dimethyl 4-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylcyclopent-2-ene-1,1-dicarboxylate has a molecular weight of 326.39 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[(E)-2-phenylethenyl]-3-prop-1-en-2-ylcyclopent-2-ene-1,1-dicarboxylate is sourced from PubChem (CID 101420980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).