ethyl 3,3-dimethyl-7-(2-oxocyclopentyl)heptanoate

C16H28O3 — CID 13289783

IUPACethyl 3,3-dimethyl-7-(2-oxocyclopentyl)heptanoate
SMILESCCOC(=O)CC(C)(C)CCCCC1CCCC1=O
InChIInChI=1S/C16H28O3/c1-4-19-15(18)12-16(2,3)11-6-5-8-13-9-7-10-14(13)17/h13H,4-12H2,1-3H3
InChIKeyPWWBCDBOUXDECV-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.90
Rot. Bonds8

About ethyl 3,3-dimethyl-7-(2-oxocyclopentyl)heptanoate

ethyl 3,3-dimethyl-7-(2-oxocyclopentyl)heptanoate (PubChem CID 13289783) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-7-(2-oxocyclopentyl)heptanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-7-(2-oxocyclopentyl)heptanoate
PubChem CID13289783
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nameethyl 3,3-dimethyl-7-(2-oxocyclopentyl)heptanoate
SMILESCCOC(=O)CC(C)(C)CCCCC1CCCC1=O
InChIInChI=1S/C16H28O3/c1-4-19-15(18)12-16(2,3)11-6-5-8-13-9-7-10-14(13)17/h13H,4-12H2,1-3H3
InChIKeyPWWBCDBOUXDECV-UHFFFAOYSA-N
XLogP3.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3,3-dimethyl-7-(2-oxocyclopentyl)heptanoate 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 ethyl 3,3-dimethyl-7-(2-oxocyclopentyl)heptanoate?
The IUPAC name of ethyl 3,3-dimethyl-7-(2-oxocyclopentyl)heptanoate (CID 13289783) is ethyl 3,3-dimethyl-7-(2-oxocyclopentyl)heptanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-7-(2-oxocyclopentyl)heptanoate?
The canonical SMILES for ethyl 3,3-dimethyl-7-(2-oxocyclopentyl)heptanoate is CCOC(=O)CC(C)(C)CCCCC1CCCC1=O.
What is the InChIKey of ethyl 3,3-dimethyl-7-(2-oxocyclopentyl)heptanoate?
The InChIKey is PWWBCDBOUXDECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-4-19-15(18)12-16(2,3)11-6-5-8-13-9-7-10-14(13)17/h13H,4-12H2,1-3H3.
What are the key properties of ethyl 3,3-dimethyl-7-(2-oxocyclopentyl)heptanoate?
ethyl 3,3-dimethyl-7-(2-oxocyclopentyl)heptanoate has a molecular weight of 268.40 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-7-(2-oxocyclopentyl)heptanoate is sourced from PubChem (CID 13289783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).