bis(2-phenylethyl) 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate

C28H30O4 — CID 101380709

IUPACbis(2-phenylethyl) 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
SMILESC=C1CC(C)=C2CC(C(=O)OCCc3ccccc3)(C(=O)OCCc3ccccc3)CC12
InChIInChI=1S/C28H30O4/c1-20-17-21(2)25-19-28(18-24(20)25,26(29)31-15-13-22-9-5-3-6-10-22)27(30)32-16-14-23-11-7-4-8-12-23/h3-12,24H,1,13-19H2,2H3
InChIKeyIIJXHIADVSDPPW-UHFFFAOYSA-N
MW430.54 g/mol
LogP5.23
Rot. Bonds8

About bis(2-phenylethyl) 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate

bis(2-phenylethyl) 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate (PubChem CID 101380709) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is bis(2-phenylethyl) 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-phenylethyl) 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
PubChem CID101380709
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Namebis(2-phenylethyl) 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate
SMILESC=C1CC(C)=C2CC(C(=O)OCCc3ccccc3)(C(=O)OCCc3ccccc3)CC12
InChIInChI=1S/C28H30O4/c1-20-17-21(2)25-19-28(18-24(20)25,26(29)31-15-13-22-9-5-3-6-10-22)27(30)32-16-14-23-11-7-4-8-12-23/h3-12,24H,1,13-19H2,2H3
InChIKeyIIJXHIADVSDPPW-UHFFFAOYSA-N
XLogP5.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-phenylethyl) 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate?
The IUPAC name of bis(2-phenylethyl) 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate (CID 101380709) is bis(2-phenylethyl) 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for bis(2-phenylethyl) 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate?
The canonical SMILES for bis(2-phenylethyl) 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate is C=C1CC(C)=C2CC(C(=O)OCCc3ccccc3)(C(=O)OCCc3ccccc3)CC12.
What is the InChIKey of bis(2-phenylethyl) 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate?
The InChIKey is IIJXHIADVSDPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O4/c1-20-17-21(2)25-19-28(18-24(20)25,26(29)31-15-13-22-9-5-3-6-10-22)27(30)32-16-14-23-11-7-4-8-12-23/h3-12,24H,1,13-19H2,2H3.
What are the key properties of bis(2-phenylethyl) 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate?
bis(2-phenylethyl) 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate has a molecular weight of 430.54 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-phenylethyl) 6-methyl-4-methylidene-1,3,3a,5-tetrahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 101380709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).