[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate

C20H30O4 — CID 18684317

IUPAC[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate
SMILESCC(C)(C)OC(=O)CC(OC(=O)C1CCCC1)C1CC2C=CC1C2
InChIInChI=1S/C20H30O4/c1-20(2,3)24-18(21)12-17(16-11-13-8-9-15(16)10-13)23-19(22)14-6-4-5-7-14/h8-9,13-17H,4-7,10-12H2,1-3H3
InChIKeyYICFFLZAUWUQOZ-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.03
Rot. Bonds5

About [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate

[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate (PubChem CID 18684317) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate
PubChem CID18684317
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate
SMILESCC(C)(C)OC(=O)CC(OC(=O)C1CCCC1)C1CC2C=CC1C2
InChIInChI=1S/C20H30O4/c1-20(2,3)24-18(21)12-17(16-11-13-8-9-15(16)10-13)23-19(22)14-6-4-5-7-14/h8-9,13-17H,4-7,10-12H2,1-3H3
InChIKeyYICFFLZAUWUQOZ-UHFFFAOYSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate 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-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate?
The IUPAC name of [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate (CID 18684317) is [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate.
What is the SMILES notation for [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate?
The canonical SMILES for [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate is CC(C)(C)OC(=O)CC(OC(=O)C1CCCC1)C1CC2C=CC1C2.
What is the InChIKey of [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate?
The InChIKey is YICFFLZAUWUQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-20(2,3)24-18(21)12-17(16-11-13-8-9-15(16)10-13)23-19(22)14-6-4-5-7-14/h8-9,13-17H,4-7,10-12H2,1-3H3.
What are the key properties of [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate?
[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate has a molecular weight of 334.46 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate is sourced from PubChem (CID 18684317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).