(1-ethylcyclopentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione;2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C29H35F3O7 — CID 87970326

IUPAC(1-ethylcyclopentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione;2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC1(OC(=O)C2CC3C=CC2C3)CCCC1.O=C(OCC(F)(F)F)C1CC2C=CC1C2.O=C1C=CC(=O)O1
InChIInChI=1S/C15H22O2.C10H11F3O2.C4H2O3/c1-2-15(7-3-4-8-15)17-14(16)13-10-11-5-6-12(13)9-11;11-10(12,13)5-15-9(14)8-4-6-1-2-7(8)3-6;5-3-1-2-4(6)7-3/h5-6,11-13H,2-4,7-10H2,1H3;1-2,6-8H,3-5H2;1-2H
InChIKeyMUAXBLHTBVQKEX-UHFFFAOYSA-N
MW552.59 g/mol
LogP5.39
Rot. Bonds5

About (1-ethylcyclopentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione;2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

(1-ethylcyclopentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione;2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 87970326) has the molecular formula C29H35F3O7 and a molecular weight of 552.59 g/mol. Its IUPAC name is (1-ethylcyclopentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione;2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione;2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID87970326
Molecular FormulaC29H35F3O7
Molecular Weight552.59 g/mol
Exact Mass552.23
IUPAC Name(1-ethylcyclopentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione;2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC1(OC(=O)C2CC3C=CC2C3)CCCC1.O=C(OCC(F)(F)F)C1CC2C=CC1C2.O=C1C=CC(=O)O1
InChIInChI=1S/C15H22O2.C10H11F3O2.C4H2O3/c1-2-15(7-3-4-8-15)17-14(16)13-10-11-5-6-12(13)9-11;11-10(12,13)5-15-9(14)8-4-6-1-2-7(8)3-6;5-3-1-2-4(6)7-3/h5-6,11-13H,2-4,7-10H2,1H3;1-2,6-8H,3-5H2;1-2H
InChIKeyMUAXBLHTBVQKEX-UHFFFAOYSA-N
XLogP5.39
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.59
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze (1-ethylcyclopentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione;2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione;2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1-ethylcyclopentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione;2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 87970326) is (1-ethylcyclopentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione;2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1-ethylcyclopentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione;2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1-ethylcyclopentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione;2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCC1(OC(=O)C2CC3C=CC2C3)CCCC1.O=C(OCC(F)(F)F)C1CC2C=CC1C2.O=C1C=CC(=O)O1.
What is the InChIKey of (1-ethylcyclopentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione;2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is MUAXBLHTBVQKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2.C10H11F3O2.C4H2O3/c1-2-15(7-3-4-8-15)17-14(16)13-10-11-5-6-12(13)9-11;11-10(12,13)5-15-9(14)8-4-6-1-2-7(8)3-6;5-3-1-2-4(6)7-3/h5-6,11-13H,2-4,7-10H2,1H3;1-2,6-8H,3-5H2;1-2H.
What are the key properties of (1-ethylcyclopentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione;2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1-ethylcyclopentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione;2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 552.59 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;furan-2,5-dione;2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 87970326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).