propan-2-yl 1-(7-ethoxy-5,5-dimethyl-7-oxoheptyl)-2-oxocyclopentane-1-carboxylate

C20H34O5 — CID 20529821

IUPACpropan-2-yl 1-(7-ethoxy-5,5-dimethyl-7-oxoheptyl)-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)CC(C)(C)CCCCC1(C(=O)OC(C)C)CCCC1=O
InChIInChI=1S/C20H34O5/c1-6-24-17(22)14-19(4,5)11-7-8-12-20(13-9-10-16(20)21)18(23)25-15(2)3/h15H,6-14H2,1-5H3
InChIKeyWLUVFHFSOFUFNN-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.22
Rot. Bonds10

About propan-2-yl 1-(7-ethoxy-5,5-dimethyl-7-oxoheptyl)-2-oxocyclopentane-1-carboxylate

propan-2-yl 1-(7-ethoxy-5,5-dimethyl-7-oxoheptyl)-2-oxocyclopentane-1-carboxylate (PubChem CID 20529821) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is propan-2-yl 1-(7-ethoxy-5,5-dimethyl-7-oxoheptyl)-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-(7-ethoxy-5,5-dimethyl-7-oxoheptyl)-2-oxocyclopentane-1-carboxylate
PubChem CID20529821
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Namepropan-2-yl 1-(7-ethoxy-5,5-dimethyl-7-oxoheptyl)-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)CC(C)(C)CCCCC1(C(=O)OC(C)C)CCCC1=O
InChIInChI=1S/C20H34O5/c1-6-24-17(22)14-19(4,5)11-7-8-12-20(13-9-10-16(20)21)18(23)25-15(2)3/h15H,6-14H2,1-5H3
InChIKeyWLUVFHFSOFUFNN-UHFFFAOYSA-N
XLogP4.22
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl 1-(7-ethoxy-5,5-dimethyl-7-oxoheptyl)-2-oxocyclopentane-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 1-octyl-2-oxocyclopentane-1-carboxylate
CID 14921673
diethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate
CID 100980818
propan-2-yl 1-[(4-tert-butylphenyl)methyl]-2-oxocyclopentane-1-carboxylate
CID 67705067
ethyl 1-(4-acetyloxyhex-5-ynyl)-2-oxocyclohexane-1-carboxylate
CID 10495014
2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid
CID 3246182
ethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate
CID 11107046
ethyl (1R)-1-(2,3-dihydroxypropyl)-2-oxocyclopentane-1-carboxylate
CID 170615998
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
2-ethylbut-2-enyl 2-oxo-1-pentylcyclopentane-1-carboxylate
CID 139728726
propyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate
CID 139990043
ethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate
CID 103574641

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-(7-ethoxy-5,5-dimethyl-7-oxoheptyl)-2-oxocyclopentane-1-carboxylate?
The IUPAC name of propan-2-yl 1-(7-ethoxy-5,5-dimethyl-7-oxoheptyl)-2-oxocyclopentane-1-carboxylate (CID 20529821) is propan-2-yl 1-(7-ethoxy-5,5-dimethyl-7-oxoheptyl)-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for propan-2-yl 1-(7-ethoxy-5,5-dimethyl-7-oxoheptyl)-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for propan-2-yl 1-(7-ethoxy-5,5-dimethyl-7-oxoheptyl)-2-oxocyclopentane-1-carboxylate is CCOC(=O)CC(C)(C)CCCCC1(C(=O)OC(C)C)CCCC1=O.
What is the InChIKey of propan-2-yl 1-(7-ethoxy-5,5-dimethyl-7-oxoheptyl)-2-oxocyclopentane-1-carboxylate?
The InChIKey is WLUVFHFSOFUFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O5/c1-6-24-17(22)14-19(4,5)11-7-8-12-20(13-9-10-16(20)21)18(23)25-15(2)3/h15H,6-14H2,1-5H3.
What are the key properties of propan-2-yl 1-(7-ethoxy-5,5-dimethyl-7-oxoheptyl)-2-oxocyclopentane-1-carboxylate?
propan-2-yl 1-(7-ethoxy-5,5-dimethyl-7-oxoheptyl)-2-oxocyclopentane-1-carboxylate has a molecular weight of 354.49 g/mol, XLogP of 4.22, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-(7-ethoxy-5,5-dimethyl-7-oxoheptyl)-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 20529821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).