trimethyl 4-ethenylcyclopentane-1,1,3-tricarboxylate

C13H18O6 — CID 14120308

IUPACtrimethyl 4-ethenylcyclopentane-1,1,3-tricarboxylate
SMILESC=CC1CC(C(=O)OC)(C(=O)OC)CC1C(=O)OC
InChIInChI=1S/C13H18O6/c1-5-8-6-13(11(15)18-3,12(16)19-4)7-9(8)10(14)17-2/h5,8-9H,1,6-7H2,2-4H3
InChIKeyUQZHMMNQAGUUQR-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.70
Rot. Bonds4

About trimethyl 4-ethenylcyclopentane-1,1,3-tricarboxylate

trimethyl 4-ethenylcyclopentane-1,1,3-tricarboxylate (PubChem CID 14120308) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is trimethyl 4-ethenylcyclopentane-1,1,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 4-ethenylcyclopentane-1,1,3-tricarboxylate
PubChem CID14120308
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Nametrimethyl 4-ethenylcyclopentane-1,1,3-tricarboxylate
SMILESC=CC1CC(C(=O)OC)(C(=O)OC)CC1C(=O)OC
InChIInChI=1S/C13H18O6/c1-5-8-6-13(11(15)18-3,12(16)19-4)7-9(8)10(14)17-2/h5,8-9H,1,6-7H2,2-4H3
InChIKeyUQZHMMNQAGUUQR-UHFFFAOYSA-N
XLogP0.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 trimethyl 4-ethenylcyclopentane-1,1,3-tricarboxylate?
The IUPAC name of trimethyl 4-ethenylcyclopentane-1,1,3-tricarboxylate (CID 14120308) is trimethyl 4-ethenylcyclopentane-1,1,3-tricarboxylate.
What is the SMILES notation for trimethyl 4-ethenylcyclopentane-1,1,3-tricarboxylate?
The canonical SMILES for trimethyl 4-ethenylcyclopentane-1,1,3-tricarboxylate is C=CC1CC(C(=O)OC)(C(=O)OC)CC1C(=O)OC.
What is the InChIKey of trimethyl 4-ethenylcyclopentane-1,1,3-tricarboxylate?
The InChIKey is UQZHMMNQAGUUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-5-8-6-13(11(15)18-3,12(16)19-4)7-9(8)10(14)17-2/h5,8-9H,1,6-7H2,2-4H3.
What are the key properties of trimethyl 4-ethenylcyclopentane-1,1,3-tricarboxylate?
trimethyl 4-ethenylcyclopentane-1,1,3-tricarboxylate has a molecular weight of 270.28 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 4-ethenylcyclopentane-1,1,3-tricarboxylate is sourced from PubChem (CID 14120308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).