(1-ethylcyclopentyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate

C21H30O5 — CID 20603610

IUPAC(1-ethylcyclopentyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC1(OC(=O)C2CC3CC2C(C)C3C2C(=O)OC(=O)C2C)CCCC1
InChIInChI=1S/C21H30O5/c1-4-21(7-5-6-8-21)26-19(23)15-10-13-9-14(15)11(2)16(13)17-12(3)18(22)25-20(17)24/h11-17H,4-10H2,1-3H3
InChIKeyUDCNTNALQXNYEH-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.50
Rot. Bonds4

About (1-ethylcyclopentyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate

(1-ethylcyclopentyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20603610) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID20603610
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(1-ethylcyclopentyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC1(OC(=O)C2CC3CC2C(C)C3C2C(=O)OC(=O)C2C)CCCC1
InChIInChI=1S/C21H30O5/c1-4-21(7-5-6-8-21)26-19(23)15-10-13-9-14(15)11(2)16(13)17-12(3)18(22)25-20(17)24/h11-17H,4-10H2,1-3H3
InChIKeyUDCNTNALQXNYEH-UHFFFAOYSA-N
XLogP3.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1-ethylcyclopentyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1-ethylcyclopentyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate (CID 20603610) is (1-ethylcyclopentyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1-ethylcyclopentyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1-ethylcyclopentyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate is CCC1(OC(=O)C2CC3CC2C(C)C3C2C(=O)OC(=O)C2C)CCCC1.
What is the InChIKey of (1-ethylcyclopentyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is UDCNTNALQXNYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O5/c1-4-21(7-5-6-8-21)26-19(23)15-10-13-9-14(15)11(2)16(13)17-12(3)18(22)25-20(17)24/h11-17H,4-10H2,1-3H3.
What are the key properties of (1-ethylcyclopentyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate?
(1-ethylcyclopentyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20603610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).